feat(tf/pt): add/refact lammps support for spin model #4216
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| // std::vector<double> virtual_len; | ||
| // std::vector<double> spin_norm; |
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| std::vector<int> extend_numneigh; | ||
| std::vector<std::vector<int>> extend_neigh; | ||
| std::vector<int*> extend_firstneigh; | ||
| // std::vector<double> extend_dcoord; |
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| select_real_atoms_coord(dcoord, datype, aparam_, nghost_real, fwd_map, | ||
| bkw_map, nall_real, nloc_real, coord, atype, aparam, | ||
| nghost, ntypes, 1, daparam, nall, aparam_nall); | ||
| int nloc = nall_real - nghost_real; |
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| // spin model not suported yet | ||
| // torch::Tensor flat_virial_ = virial_.toTensor().view({-1}).to(floatType); | ||
| // torch::Tensor cpu_virial_ = flat_virial_.to(torch::kCPU); | ||
| // virial.assign(cpu_virial_.data_ptr<VALUETYPE>(), | ||
| // cpu_virial_.data_ptr<VALUETYPE>() + cpu_virial_.numel()); |
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| // cpu_atom_virial_.data_ptr<VALUETYPE>(), | ||
| // cpu_atom_virial_.data_ptr<VALUETYPE>() + cpu_atom_virial_.numel()); | ||
| atom_energy.resize(static_cast<size_t>(nframes) * fwd_map.size()); | ||
| // atom_virial.resize(static_cast<size_t>(nframes) * fwd_map.size() * 9); |
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| // spin model not suported yet | ||
| // torch::Tensor flat_virial_ = virial_.toTensor().view({-1}).to(floatType); | ||
| // torch::Tensor cpu_virial_ = flat_virial_.to(torch::kCPU); | ||
| // virial.assign(cpu_virial_.data_ptr<VALUETYPE>(), | ||
| // cpu_virial_.data_ptr<VALUETYPE>() + cpu_virial_.numel()); |
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| // virial.assign(cpu_virial_.data_ptr<VALUETYPE>(), | ||
| // cpu_virial_.data_ptr<VALUETYPE>() + cpu_virial_.numel()); | ||
| if (atomic) { | ||
| // c10::IValue atom_virial_ = outputs.at("atom_virial"); |
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| } | ||
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|
||
| if (dtype == tensorflow::DT_DOUBLE) { | ||
| int ret = session_input_tensors<double>( |
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| nframes, nghost_real); | ||
| } | ||
| } else { | ||
| int ret = session_input_tensors<float>( |
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| @@ -1198,7 +1245,12 @@ void PairDeepMD::settings(int narg, char **arg) { | |||
| } | |||
| } | |||
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| comm_reverse = numb_models * 3; | |||
| // comm_reverse = numb_models * 3; | |||
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| // std::vector<double> virtual_len; | ||
| // std::vector<double> spin_norm; |
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| std::vector<int> extend_numneigh; | ||
| std::vector<std::vector<int>> extend_neigh; | ||
| std::vector<int*> extend_firstneigh; | ||
| // std::vector<double> extend_dcoord; |
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| select_real_atoms_coord(dcoord, datype, aparam_, nghost_real, fwd_map, | ||
| bkw_map, nall_real, nloc_real, coord, atype, aparam, | ||
| nghost, ntypes, 1, daparam, nall, aparam_nall); | ||
| int nloc = nall_real - nghost_real; |
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| // spin model not suported yet | ||
| // torch::Tensor flat_virial_ = virial_.toTensor().view({-1}).to(floatType); | ||
| // torch::Tensor cpu_virial_ = flat_virial_.to(torch::kCPU); | ||
| // virial.assign(cpu_virial_.data_ptr<VALUETYPE>(), | ||
| // cpu_virial_.data_ptr<VALUETYPE>() + cpu_virial_.numel()); |
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| // cpu_atom_virial_.data_ptr<VALUETYPE>(), | ||
| // cpu_atom_virial_.data_ptr<VALUETYPE>() + cpu_atom_virial_.numel()); | ||
| atom_energy.resize(static_cast<size_t>(nframes) * fwd_map.size()); | ||
| // atom_virial.resize(static_cast<size_t>(nframes) * fwd_map.size() * 9); |
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| // spin model not suported yet | ||
| // torch::Tensor flat_virial_ = virial_.toTensor().view({-1}).to(floatType); | ||
| // torch::Tensor cpu_virial_ = flat_virial_.to(torch::kCPU); | ||
| // virial.assign(cpu_virial_.data_ptr<VALUETYPE>(), | ||
| // cpu_virial_.data_ptr<VALUETYPE>() + cpu_virial_.numel()); |
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| // virial.assign(cpu_virial_.data_ptr<VALUETYPE>(), | ||
| // cpu_virial_.data_ptr<VALUETYPE>() + cpu_virial_.numel()); | ||
| if (atomic) { | ||
| // c10::IValue atom_virial_ = outputs.at("atom_virial"); |
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| int ret = session_input_tensors<double>( | ||
| input_tensors, dcoord, ntypes, datype, dbox, nlist, fparam, aparam, | ||
| atommap, nghost_real, ago, "", aparam_nall); | ||
| assert(nloc_real == ret); |
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| int ret = session_input_tensors<float>( | ||
| input_tensors, dcoord, ntypes, datype, dbox, nlist, fparam, aparam, | ||
| atommap, nghost_real, ago, "", aparam_nall); | ||
| assert(nloc_real == ret); |
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| @@ -1198,7 +1245,12 @@ | |||
| } | |||
| } | |||
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| comm_reverse = numb_models * 3; | |||
| // comm_reverse = numb_models * 3; | |||
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Actionable comments posted: 34
🧹 Outside diff range and nitpick comments (13)
deepmd/tf/entrypoints/freeze.py (2)
264-265: LGTM! Consider grouping related optional nodes.The addition of
spin_attr/virtual_lenandspin_attr/spin_normto theoptional_nodelist is a good practice. It ensures backward compatibility with models that don't have spin attributes.For improved readability, consider grouping related optional nodes together. You could refactor the
optional_nodelist as follows:optional_node = [ "train_attr/min_nbor_dist", "fitting_attr/aparam_nall", # Spin-related attributes "spin_attr/ntypes_spin", "spin_attr/virtual_len", "spin_attr/spin_norm", ]This grouping makes it easier to identify and manage related optional nodes.
Line range hint
1-389: Overall changes look good. Consider updating documentation.The changes to add support for spin-related computations in the freezing process are well-implemented and consistent with the PR objectives. The modifications are minimal and targeted, which is a good practice for reducing the risk of introducing bugs.
To ensure that users and developers are aware of the new spin-related functionality, consider updating the module or function docstrings to mention the new spin attributes. For example, you could add a note to the
freeze_graphfunction docstring:def freeze_graph(...): """Freeze the single graph with chosen out_suffix. ... Notes ----- This function now supports freezing of spin-related attributes (virtual_len and spin_norm) for the "ener" model type. """ ...This documentation update will help users understand the new capabilities added by these changes.
deepmd/pt/model/model/spin_model.py (2)
Line range hint
474-497: LGTM! Consider adding documentation for new parameters.The addition of
comm_dictandextra_nlist_sortparameters enhances the flexibility of theforward_common_lowermethod. However, it would be beneficial to document their purpose and usage in the method's docstring.Consider adding documentation for the new parameters:
def forward_common_lower( self, extended_coord, extended_atype, extended_spin, nlist, mapping: Optional[torch.Tensor] = None, fparam: Optional[torch.Tensor] = None, aparam: Optional[torch.Tensor] = None, do_atomic_virial: bool = False, comm_dict: Optional[Dict[str, torch.Tensor]] = None, extra_nlist_sort: bool = False, ): """ ... Parameters: ... comm_dict: Optional dictionary for additional communication data. extra_nlist_sort: Boolean flag for additional neighbor list sorting. ... """
Line range hint
612-624: LGTM! Consider adding documentation for the new parameter.The addition of the
comm_dictparameter and its usage are consistent with the changes in the parent class. Theextra_nlist_sortparameter is now properly utilized.Consider adding documentation for the new parameter:
@torch.jit.export def forward_lower( self, extended_coord, extended_atype, extended_spin, nlist, mapping: Optional[torch.Tensor] = None, fparam: Optional[torch.Tensor] = None, aparam: Optional[torch.Tensor] = None, do_atomic_virial: bool = False, comm_dict: Optional[Dict[str, torch.Tensor]] = None, ): """ ... Parameters: ... comm_dict: Optional dictionary for additional communication data. ... """source/api_cc/include/DeepPotTF.h (5)
118-134: Add documentation for the newcomputemethod overloadThe newly added
computemethod overload at lines 118-134 introduces additional parametersforce_magandspin. To maintain code clarity and assist users, please add accompanying documentation that describes the purpose of this method and explains each parameter.
282-313: Add documentation for the newcomputewmethod overloadsThe overloaded
computewmethods at lines 282-313 include new parametersforce_magandspin. To maintain consistency and aid users, please provide detailed documentation for these methods, explaining the purpose of the new parameters and any changes in the method's behavior.
359-359: Provide parameter names in thecum_summethod declarationAt line 359, the
cum_summethod is declared without parameter names:void cum_sum(std::map<int, int>&, std::map<int, int>&);For better code readability and maintainability, please include descriptive parameter names:
void cum_sum(std::map<int, int>& input_map, std::map<int, int>& output_map);
378-379: Remove or clarify commented-out codeThe lines 378-379 contain commented-out declarations:
// std::vector<double> virtual_len; // std::vector<double> spin_norm;If these variables are no longer needed, please remove them to keep the code clean. If they are intended for future use, add comments explaining their purpose.
131-131: Pass small integers by value instead of const referenceIn the method parameters at lines 131, 294, and 310, the integer
agois passed asconst int& ago. Sinceintis a small built-in type, passing it by value is more efficient and avoids the overhead of referencing. Please consider changing the parameter to:const int agoAlso applies to: 294-294, 310-310
source/api_cc/src/DeepPotPT.cc (2)
446-447: Typo in comment: 'suported' should be 'supported'There's a typographical error in the comment on line 446. Correct the spelling of "suported" to "supported" for clarity.
Apply this diff to fix the typo:
-// spin model not suported yet +// Spin model not supported yet
463-466: Remove unnecessary commented-out codeThe block of commented-out code related to
virial_is unnecessary since it's already indicated that the spin model does not support virial calculations yet. Removing this block can improve code readability.Apply this diff to remove the unnecessary code:
-// torch::Tensor flat_virial_ = virial_.toTensor().view({-1}).to(floatType); -// torch::Tensor cpu_virial_ = flat_virial_.to(torch::kCPU); -// virial.assign(cpu_virial_.data_ptr<VALUETYPE>(), -// cpu_virial_.data_ptr<VALUETYPE>() + cpu_virial_.numel());source/lmp/pair_deepmd.cpp (1)
1249-1253: Clarify the computation ofcomm_reverseYou conditionally set
comm_reversebased onatom->sp_flag:if (atom->sp_flag) { comm_reverse = numb_models * 3 * 2; } else { comm_reverse = numb_models * 3; }Consider adding comments or refactoring for clarity to indicate why the factor is
* 2whenatom->sp_flagis true. This will enhance maintainability and readability.source/api_c/include/c_api.h (1)
233-247: Add documentation for the new API functionThe function
DP_DeepPotComputeNListSPlacks a documentation comment block. Please add a documentation block similar to other functions, describing the purpose, parameters, and any important notes.
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📒 Files selected for processing (13)
- deepmd/pt/model/model/spin_model.py (4 hunks)
- deepmd/tf/entrypoints/freeze.py (2 hunks)
- source/api_c/include/c_api.h (8 hunks)
- source/api_c/include/deepmd.hpp (6 hunks)
- source/api_c/src/c_api.cc (10 hunks)
- source/api_cc/include/DeepPot.h (5 hunks)
- source/api_cc/include/DeepPotPT.h (4 hunks)
- source/api_cc/include/DeepPotTF.h (3 hunks)
- source/api_cc/src/DeepPot.cc (4 hunks)
- source/api_cc/src/DeepPotPT.cc (4 hunks)
- source/api_cc/src/DeepPotTF.cc (4 hunks)
- source/lmp/pair_deepmd.cpp (15 hunks)
- source/lmp/pair_deepmd.h (1 hunks)
🧰 Additional context used
🔇 Additional comments (41)
deepmd/tf/entrypoints/freeze.py (1)
127-128: LGTM! Verify impact on other parts of the codebase.The addition of
spin_attr/virtual_lenandspin_attr/spin_normnodes for the "ener" model type is consistent with the PR objectives to add support for spin models. This change looks good and should enable the freezing of spin-related attributes.To ensure these changes don't have unintended consequences, please run the following script to check for any other occurrences of these new attributes in the codebase:
This will help verify that these new attributes are consistently used across the project.
✅ Verification successful
Verified! No unintended occurrences of new spin attributes found elsewhere.
The newly added
spin_attr/virtual_lenandspin_attr/spin_normnodes are exclusively present indeepmd/tf/entrypoints/freeze.py. Their implementation is confined to this file, ensuring that there are no unintended side effects in other parts of the codebase.🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Check for other occurrences of new spin attributes echo "Searching for 'spin_attr/virtual_len':" rg "spin_attr/virtual_len" --type py echo "\nSearching for 'spin_attr/spin_norm':" rg "spin_attr/spin_norm" --type pyLength of output: 521
deepmd/pt/model/model/spin_model.py (1)
Line range hint
1-638: Overall, the changes look good and enhance the model's flexibility.The additions of
comm_dictandextra_nlist_sortparameters in bothSpinModelandSpinEnergyModelclasses are well-implemented and consistent. These changes provide more flexibility in the forward pass and neighbor list sorting. The code maintains good quality and there are no apparent issues introduced by these changes.To further improve the code:
- Consider adding documentation for the new parameters in both
forward_common_lowerandforward_lowermethods.- Ensure that the usage of
comm_dictis properly documented in the broader context of the DeepMD framework, explaining when and how it should be used.source/lmp/pair_deepmd.h (1)
78-78: LGTM!The addition of
all_force_magas a member variable appears appropriate.source/api_cc/include/DeepPotTF.h (3)
126-126: Confirm the correctness ofspindata typeAt line 126,
spinis declared asconst std::vector<VALUETYPE>& spin. Since spin values might be integers in some models, ensure thatVALUETYPEis the appropriate data type for representing spins in all cases. If spins are always floating-point numbers, this is acceptable; otherwise, consider using a more suitable type.
289-289: Consistent data types forspinacross methodsIn the
computewmethods,spinis declared asconst std::vector<double>&at line 289 andconst std::vector<float>&at line 305. Ensure that the usage ofdoubleandfloatforspinaligns with the rest of the method parameters and that any casting or precision considerations are properly handled.Also applies to: 305-305
368-370: Check for duplication ofget_vectormethodThe
get_vectortemplate method is declared at lines 368-370. Ensure that this declaration does not duplicate an existing method and that it is necessary for the extended functionality. If it's an intentional addition, consider providing documentation to explain its purpose.source/api_cc/include/DeepPotPT.h (1)
77-90: Verify consistency of parameter ordering across method overloadsEnsure that the ordering of parameters, particularly the placement of
spinandforce_mag, is consistent with existing methods and logical grouping. Consistent parameter ordering prevents confusion and potential bugs.source/api_cc/src/DeepPotPT.cc (5)
658-798: Consistent handling of optional tensorsEnsure that optional tensors like
box_Tensor,fparam_tensor, andaparam_tensorare consistently handled across differentcomputemethods. This prevents unexpected behaviors when these optional parameters are absent.Please verify that all optional tensors are checked for validity before use to avoid null pointer dereferences.
Line range hint
446-793: Correct inconsistency in handlingdo_message_passingandnghostThroughout the new
computemethods, ensure that the conditional checks fordo_message_passingandnghostare consistent and correctly implemented. This is crucial for parallel computations and message passing between processes.Review the conditional logic to confirm that all possible states of
do_message_passingandnghostare appropriately handled.
755-767: Commented-out code may indicate incomplete implementationThe commented-out sections related to
atom_virial_suggest that the spin model's support for atomic virials is incomplete.Confirm whether the implementation of atomic virials with the spin model is pending. If so, consider adding a
TODOcomment to track this for future development.
468-474:⚠️ Potential issueInitialize
force_magvector before useThe
force_magvector should be initialized appropriately before being used in theselect_mapfunction to avoid potential undefined behavior.Apply this diff to ensure
force_magis correctly initialized:force.resize(static_cast<size_t>(nframes) * fwd_map.size() * 3); +force_mag.resize(static_cast<size_t>(nframes) * fwd_map.size() * 3); select_map<VALUETYPE>(force, dforce, bkw_map, 3, nframes, fwd_map.size(), nall_real); select_map<VALUETYPE>(force_mag, dforce_mag, bkw_map, 3, nframes, fwd_map.size(), nall_real);Likely invalid or redundant comment.
503-535: Ensure explicit instantiation of template methods for required typesThe explicit template instantiations at the end of the file should cover all the necessary data type combinations used in the codebase. Verify that the methods are instantiated for all required
VALUETYPEandENERGYVTYPEcombinations.Run the following script to check for all instantiations:
Ensure that the output includes all necessary type combinations.
Also applies to: 772-798
✅ Verification successful
All required
VALUETYPEandENERGYVTYPEcombinations are explicitly instantiated.🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Check for explicit template instantiations of compute methods. # Search for lines with 'template void DeepPotPT::compute<' rg --type cpp 'template void DeepPotPT::compute<' -A 2Length of output: 1885
Script:
#!/bin/bash # Description: Identify all unique VALUETYPEs used in DeepPotPT::compute method calls. # Extract all compute method calls and capture the VALUETYPE template argument rg --type cpp 'DeepPotPT::compute<' | \ sed -n "s/.*DeepPotPT::compute<\([^,>]*\),.*/\1/p" | \ sort | uniqLength of output: 117
source/lmp/pair_deepmd.cpp (6)
582-586: Verify the updateddeep_pot.computemethod signatureThe
deep_pot.computefunction is called with additional parametersdforce_maganddspin_const. Ensure that thedeep_pot.computemethod signature has been updated accordingly and all dependencies are properly handled.
606-608: Ensure consistency indeep_pot.computecalls with spin parametersWhen calling
deep_pot.compute, you are passingdspin. Verify that this parameter is correctly handled within the function and that all spin-related computations are accurate.
1407-1423: Ensure correct packing of reverse communication buffer with spin dataIn
pack_reverse_comm, you have added code to handle spin data:if (atom->sp_flag) { // Code handling spin data } else { // Original code }Verify that the buffer
bufis being correctly populated, and that the size calculations match the expected data to prevent communication errors.
1436-1454: Validate unpacking of reverse communication buffer with spin dataSimilar to packing, in
unpack_reverse_comm, ensure that the unpacking logic correctly aligns with the packing structure, particularly with the added spin data. Mismatches here can lead to incorrect force calculations.
771-783: Check calculations for spin-related force deviationsIn the block handling spin forces:
if (atom->sp_flag) { // Calculations for std_fm, tmp_avg_fm, etc. }Verify that the statistical calculations for
std_fm,all_fm_min,all_fm_max, andall_fm_avgare accurate and that they properly represent the deviations intended.
657-693:⚠️ Potential issueHandle possible issues with model deviation calculations
In the multi-model deviation computation block, there are nested conditionals and numerous variables like
all_force_mag,all_force,all_energy, etc. Ensure that:
- All vectors are properly initialized before use.
- The indexing aligns correctly across different models.
- Memory management is correctly handled to prevent leaks.
source/api_cc/src/DeepPotTF.cc (1)
1429-1441: Check for potential out-of-bounds access inextend_atypeassignmentIn the loop updating
extend_atype, there is a risk of out-of-bounds access when calculating indices withnew_idx_map[ii] + nlocandnew_idx_map[ii] + nghost. Ensure that these calculated indices do not exceed the size ofextend_atype.Run the following script to check index bounds:
Ensure that
extend_atypeis appropriately sized to accommodate these indices or adjust the index calculations to prevent out-of-bounds access.source/api_cc/src/DeepPot.cc (6)
221-242: Correct implementation of spin support inDeepPot::computemethodThe new overload of the
computemethod correctly includes the spin parametersdspin_anddforce_mag_. The parameters are appropriately passed todp->computew, ensuring that spin calculations are integrated seamlessly.
244-262: Proper extension ofcomputemethod for vector energies with spinThe overloaded
computemethod that returns vector energies now includesdspin_anddforce_mag_parameters. The adjustments ensure that spin data is consistently handled across computations.
264-319: Accurate template instantiations for spin-inclusivecomputemethodsThe explicit template instantiations for both
doubleandfloattypes are correctly provided for the newcomputemethods with spin support. This ensures type safety and availability of these methods for different numerical precisions.
488-596: Extension ofcomputemethods with atomic outputs and spin supportThe
computemethods that include atomic energies and virials have been appropriately extended to incorporate spin parameters. The modifications correctly passdspin_anddforce_mag_todp->computew, enabling detailed spin-aware computations at the atomic level.
954-1012: Integration of spin support inDeepPotModelDevi::computemethodThe
DeepPotModelDevi::computemethod now includes support for spin parameters, addingdspin_anddforce_mag_to the computation of energies, forces, and virials across multiple models. The loop overnumb_modelsensures consistent processing of spin data.
1073-1140: Enhancedcomputemethod with spin and atomic outputs inDeepPotModelDeviThe overloaded
computemethod inDeepPotModelDevihas been correctly expanded to handle spin parameters and compute atomic energies and virials. This comprehensive extension ensures that all relevant spin-related data is accurately calculated for each model.source/api_c/include/c_api.h (6)
287-302: Add documentation for the new API functionPlease add a documentation block for
DP_DeepPotComputeNListfSPto maintain consistency with other functions in the API.
427-445: Add documentation for the new API functionPlease add a documentation block for
DP_DeepPotComputeNList2SPto maintain consistency with other functions.
492-510: Add documentation for the new API functionPlease add a documentation block for
DP_DeepPotComputeNListf2SPto maintain consistency.
807-822: Add documentation for the new API functionPlease add a documentation block for
DP_DeepPotModelDeviComputeNListSPsimilar to other functions in the API.
860-875: Add documentation for the new API functionPlease add a documentation block for
DP_DeepPotModelDeviComputeNListfSPto maintain consistency.
987-1005: Add 'extern' keyword to function declarationThe function
DP_DeepPotModelDeviComputeNListf2SPlacks theexternkeyword in its declaration. Please addexternto maintain consistency.Here is the suggested change:
-void DP_DeepPotModelDeviComputeNListf2SP(DP_DeepPotModelDevi* dp, +extern void DP_DeepPotModelDeviComputeNListf2SP(DP_DeepPotModelDevi* dp,source/api_c/src/c_api.cc (10)
419-454: LGTM!The template instantiations for the new
DP_DeepPotComputeNList_variant_spfunction look good.
1304-1322: LGTM!The new
DP_DeepPotComputeNListfSPfunction for the float type looks good.
1382-1403: LGTM!The new
DP_DeepPotComputeNList2SPfunction for handling multiple frames with spin looks good.
1426-1447: LGTM!The new
DP_DeepPotComputeNListf2SPfunction for the float type with multiple frames looks good.
1595-1613: LGTM!The new
DP_DeepPotModelDeviComputeNListSPfunction for the model deviation with spin looks good.
1633-1651: LGTM!The new
DP_DeepPotModelDeviComputeNListfSPfunction for the float type model deviation with spin looks good.
1674-1695: LGTM!The new
DP_DeepPotModelDeviComputeNList2SPfunction for handling multiple frames in the model deviation with spin looks good.
1718-1739: LGTM!The new
DP_DeepPotModelDeviComputeNListf2SPfunction for the float type model deviation with multiple frames and spin looks good.
842-879: LGTM!The template instantiations for the new
DP_DeepPotModelDeviComputeNList_variant_spfunction look good.
1266-1284: Verify the new function is called correctly from all relevant code paths.The new
DP_DeepPotComputeNListSPfunction looks good. However, ensure it is being called correctly from all the relevant code paths that need to compute energy, force, force_mag, virial, etc. with spin.Run the following script to verify the function usage:
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Actionable comments posted: 35
🧹 Outside diff range and nitpick comments (23)
deepmd/tf/entrypoints/freeze.py (1)
264-265: LGTM. Consider grouping related attributes.The addition of
"spin_attr/virtual_len"and"spin_attr/spin_norm"to the optional node list is consistent with the earlier changes and provides flexibility in the freezing process.For improved readability, consider grouping related attributes together. You could move the
"spin_attr/ntypes_spin"node (currently on line 263) next to the newly added spin attributes:optional_node = [ "train_attr/min_nbor_dist", "fitting_attr/aparam_nall", "spin_attr/ntypes_spin", "spin_attr/virtual_len", "spin_attr/spin_norm", ]This grouping makes it easier to identify all spin-related attributes at a glance.
deepmd/pt/model/model/spin_model.py (2)
Line range hint
474-497: LGTM! Consider adding documentation for the new parameters.The addition of
comm_dictandextra_nlist_sortparameters enhances the flexibility of theforward_common_lowermethod. These changes appear to be well-integrated into the existing code.Consider adding documentation for these new parameters to explain their purpose and usage:
comm_dict: Describe its role in communication and when it should be provided.extra_nlist_sort: Explain when this boolean flag should be set to True and its impact on the neighbor list sorting.
Line range hint
612-624: LGTM! Consider adding documentation for the new parameter.The addition of the
comm_dictparameter and the dynamic setting ofextra_nlist_sortenhance the method's flexibility and maintain consistency with the backbone model's requirements.Consider adding documentation for the new
comm_dictparameter to explain its purpose and usage in the context of theSpinEnergyModel.source/lmp/pair_deepmd.h (1)
78-78: Consider adding documentation forall_force_mag.To improve code readability and maintainability, consider adding a brief comment explaining the purpose and usage of the
all_force_magmember variable, similar to the existing comments for other member variables.source/api_cc/include/DeepPotTF.h (1)
378-380: Consider removing commented-out code or adding contextThe variables
virtual_lenandspin_normare commented out. If they are no longer needed, it would be cleaner to remove them entirely. If they are reserved for future use, consider adding a comment explaining their intended purpose to provide context for other developers.source/api_cc/include/DeepPotPT.h (1)
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356-379: Update documentation forcomputewoverloads combining mixed precision and new parameters.The overloads of
computewmethods that handle mixed precision now includeforce_magandspin. The documentation does not reflect these changes. To ensure proper usage and understanding, please update the documentation to include descriptions of the new parameters and any implications for mixed precision computations.source/api_cc/src/DeepPotPT.cc (3)
788-798: Consider handlingatom_virialfor the spin modelIn the
computemethod starting at line 660, the code related toatom_virialis commented out due to the spin model not being supported yet. If the spin model now supportsatom_virial, consider uncommenting and implementing this functionality. If not, provide a clearer comment indicating when this feature will be available.Clarify the status of
atom_virialsupport in the spin model for better code maintainability.
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643-644: Possible code simplification in device checksIn the blocks starting at lines 643-644 and 685-686, there's a check for
gpu_enabledto set thedevice. Consider simplifying the code by initializingdevicebased on thegpu_enabledflag directly during declaration to improve readability.Example:
torch::Device device = gpu_enabled ? torch::Device(torch::kCUDA, gpu_id) : torch::Device(torch::kCPU);Also applies to: 685-686
316-331: Consider documenting the newcomputemethod overloadsThe newly added
computemethods with additional parameters may benefit from inline documentation or comments explaining their purpose, parameters, and usage. This can help future developers understand the differences between overloads and when to use each one.Add Doxygen-style comments or inline explanations for better clarity.
Also applies to: 660-672
source/lmp/pair_deepmd.cpp (2)
582-586: Consistent use of constant referencesIn the code:
const vector<double> &dcoord_const = dcoord; const vector<double> &dspin_const = dspin; deep_pot.compute(dener, dforce, dforce_mag, dvirial, dcoord_const, dspin_const, dtype, dbox, nghost, lmp_list, ago, fparam, daparam);While
dspin_constanddcoord_constare defined as constant references, consider passingdcoordanddspindirectly todeep_pot.computeif they are not modified within the function. This can simplify the code and reduce unnecessary variable declarations.
771-775: Potential misalignment in relative standard deviation computationIn the computation of relative standard deviation:
if (out_rel == 1) { deep_pot_model_devi.compute_relative_std_f(std_fm, tmp_avg_fm, eps); }Consider whether
out_relshould control the relative standard deviation computation for both force and force magnitude (std_fandstd_fm). If independent control is desired, introduce a separate flag (e.g.,out_rel_fm) for clarity and flexibility.source/api_c/include/c_api.h (7)
233-247: Add missing documentation for the new functionDP_DeepPotComputeNListSP.The newly added function
DP_DeepPotComputeNListSPlacks documentation. Consistent documentation is essential for maintainability and readability. Please add a detailed comment describing the function's purpose, parameters, and expected behavior, similar to the existing function comments.
287-302: Provide documentation forDP_DeepPotComputeNListfSPto maintain consistency.The function
DP_DeepPotComputeNListfSPis missing accompanying documentation. Adding a comprehensive comment will help users understand the function's usage and maintain consistency with the rest of the API.
427-445: Include function comments forDP_DeepPotComputeNList2SPfor clarity.The function
DP_DeepPotComputeNList2SPlacks descriptive comments. Please add documentation outlining the function's purpose, parameters, and any special considerations, following the style of existing documented functions.
492-510: Document the new functionDP_DeepPotComputeNListf2SP.To maintain the API's usability, please provide documentation for
DP_DeepPotComputeNListf2SP. This should include details about the function's role, its parameters, and any important notes for users.
807-822: Add missing documentation forDP_DeepPotModelDeviComputeNListSP.The function
DP_DeepPotModelDeviComputeNListSPis introduced without accompanying comments. Consistent and thorough documentation aids in code comprehension and maintenance. Please include a comment block describing this function.
860-875: Provide documentation forDP_DeepPotModelDeviComputeNListfSP.The new function
DP_DeepPotModelDeviComputeNListfSPshould have a descriptive comment explaining its usage, parameters, and any important details. This ensures consistency and aids other developers.
233-247: Ensure consistent parameter naming fornatomsandnatom.There is inconsistency in the naming of the atom count parameter across the new function declarations. Some functions use
natoms, while others usenatom. For clarity and consistency, it's advisable to standardize on one naming convention.Apply this diff to rename
natomtonatoms:const int nframes, -const int natom, +const int natoms,Also applies to: 287-302, 427-445, 492-510, 807-822, 860-875, 922-940, 987-1005
source/api_c/src/c_api.cc (2)
1266-1284: Add documentation for the new functionDP_DeepPotComputeNListSPThe newly introduced function lacks comments explaining its purpose and usage. Adding documentation will enhance code readability and help other developers understand how to use the spin-supporting API correctly.
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1674-1740: Plan for extending multi-frame support with spin in model deviation computationsSimilar to earlier functions,
DP_DeepPotModelDeviComputeNList2SPcurrently does not supportnframes > 1. If there's a need for processing multiple frames with spin support in model deviation computations, consider implementing this feature.source/api_c/include/deepmd.hpp (3)
160-179: Add documentation for the_DP_DeepPotComputeNListSPfunction templateThe newly added
_DP_DeepPotComputeNListSPfunction template lacks documentation. Including comments to explain the purpose, parameters, and usage of this function will improve code readability and maintainability.
1141-1194: Include documentation for overloadedcomputemethods with spin supportThe newly added overloaded
computemethods that include spin parameters lack explanatory comments. Adding documentation will help other developers understand the purpose and usage of these methods.
1916-2004: Add documentation for spin-awarecomputemethods inDeepPotModelDeviThe
computemethods that handle spin in theDeepPotModelDeviclass lack descriptive comments. Providing detailed documentation will aid in understanding the methods' functionalities and parameters.
📜 Review details
Configuration used: CodeRabbit UI
Review profile: CHILL
📒 Files selected for processing (13)
- deepmd/pt/model/model/spin_model.py (4 hunks)
- deepmd/tf/entrypoints/freeze.py (2 hunks)
- source/api_c/include/c_api.h (8 hunks)
- source/api_c/include/deepmd.hpp (6 hunks)
- source/api_c/src/c_api.cc (10 hunks)
- source/api_cc/include/DeepPot.h (5 hunks)
- source/api_cc/include/DeepPotPT.h (4 hunks)
- source/api_cc/include/DeepPotTF.h (3 hunks)
- source/api_cc/src/DeepPot.cc (4 hunks)
- source/api_cc/src/DeepPotPT.cc (4 hunks)
- source/api_cc/src/DeepPotTF.cc (4 hunks)
- source/lmp/pair_deepmd.cpp (15 hunks)
- source/lmp/pair_deepmd.h (1 hunks)
🧰 Additional context used
🔇 Additional comments (27)
deepmd/tf/entrypoints/freeze.py (1)
127-128: LGTM. Can you provide more context on the spin attributes?The addition of
"spin_attr/virtual_len"and"spin_attr/spin_norm"to the list of nodes for the "ener" model type looks good. These changes align with the PR objective of adding support for the spin model.Could you provide some additional context on what these spin attributes represent and how they are used in the energy calculations?
source/lmp/pair_deepmd.h (1)
78-78: Addition ofall_force_magmember variable looks good.The new member variable
std::vector<std::vector<double> > all_force_mag;appropriately extends thePairDeepMDclass to store force magnitudes, enhancing its functionality for simulations involving spin handling.source/api_cc/include/DeepPotPT.h (1)
Line range hint
77-379: Confirm consistency of method signatures across all overloads.The additions of
force_magandspinparameters across multiplecomputeandcomputewmethod overloads appear consistent. However, please verify that all method signatures are correctly aligned and that the parameter order is maintained uniformly. This helps prevent potential mismatches or confusion during method invocation.source/api_cc/include/DeepPot.h (5)
162-177: Update method documentation to includeforce_magandspinparameters
393-420: Update method documentation to includeforce_magandspinparameters
523-554: Update method documentation to includeforce_magandspinparameters
827-840: Update documentation forcomputemethods with addedforce_magandspinparametersThe
computemethods in theDeepPotModelDeviclass have been extended withforce_magandspinparameters. Please update the documentation to reflect these additions for consistency and clarity.
881-897: Update documentation forcomputemethods with addedforce_magandspinparameterssource/api_cc/src/DeepPotPT.cc (3)
341-342: Ensure consistency inTensorOptionsdtype settingsIn the conditional blocks at lines 341-342 and 683-684, the
TensorOptionsare set forfloat32whenVALUETYPEisfloat. Verify that this pattern is consistently applied throughout the code to prevent any unintended type mismatches.Also applies to: 683-684
362-365: Validate dimensions ofspin_wrapped_TensorWhen creating
spin_wrapped_Tensor, ensure that the dimensions match the expected input of the model. Mismatches in tensor dimensions can lead to runtime errors or incorrect computations.Also applies to: 678-691
315-535: Ensure consistent handling of thespinparameterThe new overloaded
computemethod includesspinas an input parameter. Please verify that all necessary validations and error handling forspinare implemented. For instance, check ifspinhas the correct dimensions and whether additional checks are needed for its usage.Run the following script to search for handling of the
spinparameter:source/lmp/pair_deepmd.cpp (5)
505-505: Initialization ofdforce_magThe vector
dforce_magis declared:vector<double> dforce_mag(nall * 3);Ensure that this vector is properly utilized and filled with the correct force magnitude data before being used in subsequent computations to prevent unintended results.
606-608: Ensure correct function overload is calledIn the call to
deep_pot.compute:deep_pot.compute(dener, dforce, dforce_mag, dvirial, deatom, dvatom, dcoord, dspin, dtype, dbox, nghost, lmp_list, ago, fparam, daparam);Verify that the
deep_pot.computefunction correctly handles the additionaldforce_maganddspinparameters and that the appropriate overload or implementation is being used.
1250-1253: Verifycomm_reversecalculation for data communicationThe communication reverse size is set as:
if (atom->sp_flag) { comm_reverse = numb_models * 3 * 2; } else { comm_reverse = numb_models * 3; }Ensure that doubling the size (
* 2) whenatom->sp_flagis true correctly accounts for the additional spin-related data that needs to be communicated. Validate that this change is consistent throughout the communication routines.
1406-1423: Correct buffer packing inpack_reverse_commwith spin dataIn
pack_reverse_comm, whenatom->sp_flagis true, additional data related to force magnitude is packed:if (atom->sp_flag) { for (i = first; i < last; i++) { for (int dd = 0; dd < numb_models; ++dd) { buf[m++] = all_force[dd][3 * i + 0]; buf[m++] = all_force[dd][3 * i + 1]; buf[m++] = all_force[dd][3 * i + 2]; buf[m++] = all_force_mag[dd][3 * i + 0]; buf[m++] = all_force_mag[dd][3 * i + 1]; buf[m++] = all_force_mag[dd][3 * i + 2]; } } } else { // Existing packing logic }Ensure that:
- The buffer
bufis adequately sized to hold the additional data.- The order of packing matches the expected order during unpacking.
- There are no buffer overflows or memory issues.
1435-1454: Consistent buffer unpacking inunpack_reverse_commIn
unpack_reverse_comm, ensure that the unpacking logic accurately mirrors the packing logic:if (atom->sp_flag) { for (i = 0; i < n; i++) { j = list[i]; for (int dd = 0; dd < numb_models; ++dd) { all_force[dd][3 * j + 0] += buf[m++]; all_force[dd][3 * j + 1] += buf[m++]; all_force[dd][3 * j + 2] += buf[m++]; all_force_mag[dd][3 * j + 0] += buf[m++]; all_force_mag[dd][3 * j + 1] += buf[m++]; all_force_mag[dd][3 * j + 2] += buf[m++]; } } } else { // Existing unpacking logic }Verify that:
- The increments of
mare consistent with those inpack_reverse_comm.- The data is assigned to the correct indices in
all_forceandall_force_mag.- There are no mismatches that could lead to incorrect force calculations.
source/api_cc/src/DeepPotTF.cc (1)
511-516: Implementation ofget_vectormethod is correctThe
get_vectormethod is correctly implemented and integrates well with the existing code.source/api_cc/src/DeepPot.cc (5)
221-242: Integration of Spin Support inDeepPot::computeMethodThe new overload of the
computemethod correctly incorporates spin support by introducing thedforce_mag_anddspin_parameters. The function callsdp->computewwith the appropriate arguments, ensuring that spin effects are accounted for in the computation.
244-262: Addition of VectorizedcomputeMethod with Spin SupportThe added vectorized overload of the
computemethod extends spin support to handle multiple energies and forces. The implementation correctly passes the newdforce_mag_anddspin_parameters todp->computew, enabling spin-aware computations for vector inputs.
264-291: Correct Template Instantiations for New OverloadsThe template instantiations for the new
computemethods are properly defined for bothdoubleandfloattypes. This ensures that the methods supporting spin with different precision levels are available and correctly linked.
954-1012: Extension ofDeepPotModelDevi::computewith Spin ParametersThe new
computemethod overload inDeepPotModelDeviclass appropriately adds thedspin_andall_force_magparameters to support spin calculations. The loop correctly iterates over all models, invoking thecomputemethod with the new parameters, which ensures consistent spin support across all models.
1073-1140: Addition of Atom-Wise Outputs with Spin Support inDeepPotModelDevi::computeThe extended
computemethod now includes atom-wise energy and virial outputs alongside spin support. This implementation correctly handles the additional data structuresall_atom_energyandall_atom_virial, ensuring that detailed per-atom information is computed and stored for each model.source/api_c/include/c_api.h (1)
233-247: Verify that memory allocation and deallocation are handled appropriately.Ensure that any dynamic memory allocations within these functions are properly managed to prevent memory leaks.
To check for dynamic memory allocations in these functions, run:
Also applies to: 287-302, 427-445, 492-510, 807-822, 860-875, 922-940, 987-1005
source/api_c/src/c_api.cc (2)
1304-1323: Ensure consistent naming conventions for spin-related functionsThe function
DP_DeepPotComputeNListfSPintroduces spin support for single precision. Verify that the naming aligns with the project's conventions for indicating single-precision and spin-supporting functions to maintain consistency across the API.To verify naming consistency, you can search for similar function names:
#!/bin/bash # Description: Check for naming patterns of spin-supporting functions. # Test: Search for function names ending with 'SP'. Expect: Consistent naming conventions. rg --type cpp -o 'void DP_.*SP\('
376-377: Verify the correctness of spin vector initializationEnsure that the size calculation for the
spin_vector is accurate. The current initialization usesnframes * natoms * 3, which should match the dimensions of thespininput array. Verify that thespindata is provided correctly for all frames and atoms.To confirm, you can check for inconsistencies in the codebase with:
source/api_c/include/deepmd.hpp (2)
181-227: Ensure consistency in function naming and existenceThe specialized functions
_DP_DeepPotComputeNListSP<double>and_DP_DeepPotComputeNListSP<float>invokeDP_DeepPotComputeNList2SPandDP_DeepPotComputeNListf2SPrespectively. Please verify that these functions are correctly implemented in the C API and follow the established naming conventions.
1045-1049: Verify the size calculation forforce_magThe
force_magvector is resized tonframes * natoms * 3, similar to theforcevector. Confirm that this size is appropriate for storing the magnitude of the forces and that it aligns with the output from_DP_DeepPotComputeNListSP.
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Actionable comments posted: 21
🧹 Outside diff range and nitpick comments (25)
deepmd/tf/entrypoints/freeze.py (1)
264-265: LGTM. Consider using a constant for spin attribute names.The addition of "spin_attr/virtual_len" and "spin_attr/spin_norm" to the
optional_nodelist is a good practice. It allows the freezing process to handle graphs that may or may not include these spin-related nodes.For improved maintainability, consider defining these spin attribute names as constants at the module level. This would ensure consistency and make it easier to update if needed in the future.
Example:
SPIN_ATTR_VIRTUAL_LEN = "spin_attr/virtual_len" SPIN_ATTR_SPIN_NORM = "spin_attr/spin_norm" # Then use these constants in both the `_make_node_names` function and the `optional_node` listdeepmd/pt/model/model/spin_model.py (2)
474-475: Consider adding documentation for new parameters.The new parameters
comm_dictandextra_nlist_sorthave been added to theforward_common_lowermethod. To improve code maintainability and usability, consider adding docstring comments explaining the purpose and expected usage of these parameters.Here's a suggested docstring addition:
def forward_common_lower( self, extended_coord, extended_atype, extended_spin, nlist, mapping: Optional[torch.Tensor] = None, fparam: Optional[torch.Tensor] = None, aparam: Optional[torch.Tensor] = None, do_atomic_virial: bool = False, comm_dict: Optional[Dict[str, torch.Tensor]] = None, extra_nlist_sort: bool = False, ): """ Forward pass for the lower part of the spin model. ... Parameters: ... comm_dict : Optional[Dict[str, torch.Tensor]], optional Dictionary for additional communication data, by default None extra_nlist_sort : bool, optional Whether to perform extra sorting on neighbor lists, by default False """ # ... rest of the method
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612-624: LGTM. Consider adding documentation for the new parameter.The changes look good and are consistent with the modifications in the
SpinModelclass. The automatic setting ofextra_nlist_sortbased on the backbone model's requirements is a nice touch for maintaining consistency.To improve code documentation, consider adding a description for the new
comm_dictparameter in the method's docstring.Here's a suggested docstring addition:
@torch.jit.export def forward_lower( self, extended_coord, extended_atype, extended_spin, nlist, mapping: Optional[torch.Tensor] = None, fparam: Optional[torch.Tensor] = None, aparam: Optional[torch.Tensor] = None, do_atomic_virial: bool = False, comm_dict: Optional[Dict[str, torch.Tensor]] = None, ): """ Lower-level forward pass for the spin energy model. ... Parameters: ... comm_dict : Optional[Dict[str, torch.Tensor]], optional Dictionary for additional communication data, by default None """ # ... rest of the methodsource/api_cc/include/DeepPot.h (5)
146-177: Add missing documentation for newcomputewmethods withforce_magandspin.The newly added
computewmethods in theDeepPotBaseclass lack documentation comments explaining the purpose and usage of the new parametersforce_magandspin. Adding appropriate documentation will improve code readability and maintain consistency with the rest of the codebase.
393-420: Provide documentation for newcomputemethods withforce_magandspin.The new template
computemethods in theDeepPotclass include additional parametersforce_magandspinbut lack accompanying documentation. Please add comments to explain the functionality and usage of these methods, maintaining consistency with existing documentation.
523-554: Add documentation forcomputemethods includingforce_magandspin.The newly introduced
computemethods in theDeepPotclass that handle atomic energies and virials with additionalforce_magandspinparameters lack documentation comments. Providing detailed documentation will enhance clarity and assist other developers in understanding these methods.
827-840: Document newcomputemethods inDeepPotModelDeviwithforce_magandspin.The
DeepPotModelDeviclass has newcomputemethods that includeforce_magandspinparameters but lack documentation. Please add comments to explain their purpose and usage, ensuring consistency across the codebase.
881-897: Provide documentation for newcomputemethods includingforce_magandspin.Please add documentation comments for the newly added methods in the
DeepPotModelDeviclass to maintain clarity and consistency with the rest of the code.source/api_cc/src/DeepPotPT.cc (1)
446-446: Fix typographical error in commentsThe word "suported" is misspelled. Please correct it to "supported" in the affected comment lines.
Also applies to: 462-462, 477-477, 733-733, 748-748
source/lmp/pair_deepmd.cpp (2)
505-505: Initialization ofdforce_magcould be optimizedThe vector
dforce_magis initialized with zero values. If the subsequent computation fully populates this vector, the initialization may be unnecessary.You might consider delaying the initialization until it's necessary or using
resizeinstead of initializing with zeros:-vector<double> dforce_mag(nall * 3); +vector<double> dforce_mag; +dforce_mag.resize(nall * 3);
582-586: Avoid unnecessary copying by passing variables directlyThe variables
dcoord_constanddspin_constare references todcoordanddspin, respectively. Since these variables are not modified within thecomputecall, passingdcoordanddspindirectly can simplify the code.Apply this diff to remove unnecessary variables:
-const vector<double> &dcoord_const = dcoord; -const vector<double> &dspin_const = dspin; -deep_pot.compute(dener, dforce, dforce_mag, dvirial, dcoord_const, - dspin_const, dtype, dbox, nghost, lmp_list, ago, +deep_pot.compute(dener, dforce, dforce_mag, dvirial, dcoord, + dspin, dtype, dbox, nghost, lmp_list, ago, fparam, daparam);source/api_cc/src/DeepPot.cc (1)
954-1012: Document the usage ofdspin_inDeepPotModelDevi::computeConsider adding comments or documentation to explain how the
dspin_parameter affects computations withinDeepPotModelDevi::compute. This will enhance code readability and assist future contributors in understanding the spin-related computations.source/api_c/include/c_api.h (9)
233-247: Add missing documentation forDP_DeepPotComputeNListSPfunctionThe function
DP_DeepPotComputeNListSPis missing a@briefdocumentation block. To maintain consistency and help users understand its purpose and usage, please add appropriate documentation similar to other functions in the API.
287-302: Add missing documentation forDP_DeepPotComputeNListfSPfunctionThe function
DP_DeepPotComputeNListfSPlacks accompanying documentation. Please include a@briefcomment to describe the function's purpose, parameters, and usage.
427-445: Add missing documentation forDP_DeepPotComputeNList2SPfunctionPlease add a
@briefdocumentation block for theDP_DeepPotComputeNList2SPfunction. This will aid users in understanding its functionality and how it differs from existing functions.
492-510: Add missing documentation forDP_DeepPotComputeNListf2SPfunctionThe function
DP_DeepPotComputeNListf2SPis missing documentation. Including a@briefcomment will provide clarity on its usage and maintain consistency across the API.
807-822: Add missing documentation forDP_DeepPotModelDeviComputeNListSPfunctionThe
DP_DeepPotModelDeviComputeNListSPfunction lacks a@briefdocumentation block. Adding documentation will help users understand the function's purpose and parameters.
860-875: Add missing documentation forDP_DeepPotModelDeviComputeNListfSPfunctionPlease include a
@briefdocumentation comment for theDP_DeepPotModelDeviComputeNListfSPfunction to explain its functionality and usage.
921-940: Add missing documentation forDP_DeepPotModelDeviComputeNList2SPfunctionThe function
DP_DeepPotModelDeviComputeNList2SPis missing a documentation block. Providing a@briefcomment will enhance understandability and maintain consistency.
987-1005: Add missing documentation forDP_DeepPotModelDeviComputeNListf2SPfunctionThe
DP_DeepPotModelDeviComputeNListf2SPfunction lacks accompanying documentation. Please add a@briefcomment to describe its purpose and usage.
Line range hint
233-1005: Ensure consistent use ofexternkeyword in function declarationsThere is inconsistency in the use of the
externkeyword across function declarations. Some functions, such asDP_DeepPotModelDeviComputeNList2, are declared withoutextern, while others include it. To maintain consistency and clarity in the API, please ensure that all public function declarations use theexternkeyword appropriately.source/api_c/src/c_api.cc (4)
354-418: Ensure Consistent Naming Convention for Spin FunctionsThe newly introduced function
DP_DeepPotComputeNList_variant_spadds spin support. To maintain consistency with existing naming conventions in the codebase, consider renaming the function to use theSPsuffix, such asDP_DeepPotComputeNList_variantSP.
758-880: Maintain Consistent Naming for Multi-Model Spin FunctionsThe function
DP_DeepPotModelDeviComputeNList_variant_spadds spin support for multi-model computations. For consistency, consider renaming it toDP_DeepPotModelDeviComputeNList_variantSP, aligning with the naming convention used elsewhere in the codebase.
778-780: Improve Exception Message for Unsupported Frame CountThe exception message
"nframes > 1 not supported yet"is thrown whennframesexceeds 1. Providing additional context or guidance could enhance user understanding. Consider updating the message to indicate whether support for multiple frames is planned or suggest alternative approaches.
1266-1284: Document New Spin Functions for ClarityThe newly added functions (
DP_DeepPotComputeNListSP,DP_DeepPotComputeNListfSP,DP_DeepPotComputeNList2SP,DP_DeepPotComputeNListf2SP) introduce spin support. To aid users:
- Provide detailed documentation for each function.
- Explain the purpose of the
spinparameter.- Highlight any differences from their non-spin counterparts.
Also applies to: 1304-1323, 1382-1403, 1426-1447
📜 Review details
Configuration used: CodeRabbit UI
Review profile: CHILL
📒 Files selected for processing (13)
- deepmd/pt/model/model/spin_model.py (4 hunks)
- deepmd/tf/entrypoints/freeze.py (2 hunks)
- source/api_c/include/c_api.h (8 hunks)
- source/api_c/include/deepmd.hpp (6 hunks)
- source/api_c/src/c_api.cc (10 hunks)
- source/api_cc/include/DeepPot.h (5 hunks)
- source/api_cc/include/DeepPotPT.h (4 hunks)
- source/api_cc/include/DeepPotTF.h (3 hunks)
- source/api_cc/src/DeepPot.cc (4 hunks)
- source/api_cc/src/DeepPotPT.cc (4 hunks)
- source/api_cc/src/DeepPotTF.cc (4 hunks)
- source/lmp/pair_deepmd.cpp (15 hunks)
- source/lmp/pair_deepmd.h (1 hunks)
🧰 Additional context used
🪛 GitHub Check: CodeQL
source/api_cc/include/DeepPotTF.h
[notice] 378-379: Commented-out code
This comment appears to contain commented-out code.
[notice] 385-385: Commented-out code
This comment appears to contain commented-out code.source/api_cc/src/DeepPotPT.cc
[notice] 356-356: Unused local variable
Variable nloc is not used.
[notice] 462-466: Commented-out code
This comment appears to contain commented-out code.
[notice] 495-495: Commented-out code
This comment appears to contain commented-out code.
[notice] 687-687: Unused local variable
Variable nframes is not used.
[notice] 748-752: Commented-out code
This comment appears to contain commented-out code.
[notice] 754-754: Commented-out code
This comment appears to contain commented-out code.source/api_cc/src/DeepPotTF.cc
[notice] 893-893: Unused local variable
Variable ret is not used.
[notice] 905-905: Unused local variable
Variable ret is not used.source/lmp/pair_deepmd.cpp
[notice] 1248-1248: Commented-out code
This comment appears to contain commented-out code.
🔇 Additional comments (25)
deepmd/tf/entrypoints/freeze.py (2)
127-128: LGTM. Can you provide more context on the spin attributes?The addition of "spin_attr/virtual_len" and "spin_attr/spin_norm" nodes for the "ener" model type is consistent with the PR objectives of adding support for spin models.
Could you provide more information about these spin attributes and how they are used in the energy calculations?
131-131: LGTM. Can you elaborate on the 'aparam_nall' attribute?The addition of the "fitting_attr/aparam_nall" node for the "ener" model type is in line with the PR objectives.
Could you provide more details about this fitting attribute and its role in the energy calculations or model fitting process?
deepmd/pt/model/model/spin_model.py (1)
Line range hint
1-624: Overall, the changes look good and enhance the model's flexibility.The modifications to both
SpinModelandSpinEnergyModelclasses consistently add support for additional communication data (comm_dict) and neighbor list sorting (extra_nlist_sort). These changes likely improve the flexibility and potentially the performance of the spin models.The implementation appears sound, with good consistency between the two classes. The main suggestion for improvement is to add documentation for the new parameters to enhance code maintainability and usability.
source/lmp/pair_deepmd.h (1)
78-78: Variableall_force_magAdded CorrectlyThe new member variable
all_force_magis properly declared and follows the existing naming conventions in the class. Its addition aligns with the class structure and should integrate well with the existing code.source/api_cc/include/DeepPotPT.h (2)
132-148: Duplicate comment: Missing documentation for the newcomputemethod overloadAs with the previous
computemethod overload, this version also lacks documentation. Please include documentation comments for this method to maintain consistency.
315-327: Duplicate comment: Missing documentation for the newcomputewmethod overloadThis
computewmethod overload also lacks documentation. Please ensure all public methods are properly documented.source/api_cc/include/DeepPot.h (5)
146-177: Method signatures correctly extend the interface for spin support.The addition of
force_magandspinparameters to thecomputewmethods appropriately extends the functionality of theDeepPotBaseclass to support spin models. The parameter types and ordering are consistent with existing methods.
393-420: New methods appropriately extendDeepPotfunctionality for spin models.The additions of
computemethods withforce_magandspinparameters are consistent with the class design and correctly extend theDeepPotinterface to support spin-related computations.
523-554: Method implementations are consistent and correctly extend functionality.The added methods properly extend the existing functionality to support spin models, maintaining consistency in parameter types and ordering.
827-840: Methods correctly extend functionality for model deviation with spin support.The added methods in
DeepPotModelDeviappropriately extend the class to handle spin models in model deviation calculations.
881-897: Method additions are consistent and extend functionality appropriately.The new methods correctly extend
DeepPotModelDevito support spin models in computations involving atomic energies and virials.source/api_cc/src/DeepPotPT.cc (2)
314-536: Implementation of newcomputefunction overload withforce_magandspinThe new overload of the
computefunction correctly introduces theforce_magandspinparameters. The integration aligns well with the existing code structure and extends the functionality appropriately.🧰 Tools
🪛 GitHub Check: CodeQL
[notice] 356-356: Unused local variable
Variable nloc is not used.
[notice] 462-466: Commented-out code
This comment appears to contain commented-out code.
[notice] 495-495: Commented-out code
This comment appears to contain commented-out code.
658-798: Implementation ofcomputefunction for spin modelThe addition of the new
computefunction overload for the spin model is implemented correctly. The function handles thespinandforce_magparameters appropriately, enhancing the model's capabilities.🧰 Tools
🪛 GitHub Check: CodeQL
[notice] 687-687: Unused local variable
Variable nframes is not used.
[notice] 748-752: Commented-out code
This comment appears to contain commented-out code.
[notice] 754-754: Commented-out code
This comment appears to contain commented-out code.source/lmp/pair_deepmd.cpp (2)
1248-1253: Clarify the use ofcomm_reverseand remove commented-out codeThe line
// comm_reverse = numb_models * 3;is commented out, and new logic is introduced based onatom->sp_flag. If the old assignment is no longer needed, consider removing it to keep the code clean.🧰 Tools
🪛 GitHub Check: CodeQL
[notice] 1248-1248: Commented-out code
This comment appears to contain commented-out code.
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1406-1454: Possible buffer overflow in communication routinesIn both
pack_reverse_commandunpack_reverse_comm, ensure that the bufferbufis sufficiently sized to handle the additional data whenatom->sp_flagis true. The added loops increase the amount of data being packed and unpacked.Run the following script to check buffer sizes in communication routines:
source/api_cc/src/DeepPotTF.cc (2)
511-516: Addition ofget_vectorMethod Correctly Implements Vector RetrievalThe newly added
get_vectormethod extends theDeepPotTFclass to retrieve vectors from the session using the provided name. The implementation follows the existing code conventions and templates, ensuring type safety and consistency.
828-1019: Implementation ofcomputeMethod with Spin SupportThe overloaded
computemethod effectively adds support for spin calculations. It integrates spin-related parameters and modifies the computational logic to accommodate spin interactions. The method handles the extended data appropriately and maintains compatibility with the existing architecture.🧰 Tools
🪛 GitHub Check: CodeQL
[notice] 893-893: Unused local variable
Variable ret is not used.
[notice] 905-905: Unused local variable
Variable ret is not used.source/api_cc/src/DeepPot.cc (5)
221-242: LGTM: Addition of compute functions with spin supportThe newly added
computefunction overloads correctly incorporate thedspin_parameter to support spin calculations. The implementation follows existing code patterns and maintains consistency.
244-262: LGTM: Overloaded compute function for vector energies with spinThe overloaded
computefunction handling vectors correctly adds spin support. Parameters are appropriately passed, and the function aligns with the established interface.
488-596: LGTM: Extended compute functions with atomic outputs and spin supportThe new
computefunctions that includedatom_energy_,datom_virial_, and spin parameters are implemented consistently with the existing code structure. This extends functionality while maintaining code consistency.
264-319: Ensure template specializations are correctly instantiatedPlease verify that the new template specializations for the
computefunction with spin support are correctly instantiated for bothdoubleandfloattypes and that they are properly utilized elsewhere in the codebase.Run the following script to confirm that instantiations are correctly defined:
1073-1140: Verify correctness of computations involving spin in model deviationsEnsure that the computations in
DeepPotModelDevi::computecorrectly handle spin when calculating energy, force, and virial deviations across models. It's important that the spin contributions are accurately accounted for in deviation calculations.Run the following script to check for consistency in deviation computations:
source/api_c/include/c_api.h (1)
921-940: Verify potential impact on backward compatibility due to function updatesThe addition of the new function
DP_DeepPotModelDeviComputeNList2SPmay suggest an update or replacement of the existingDP_DeepPotModelDeviComputeNList2function. Please verify whether the original function remains available and unmodified. If any existing functions have altered signatures or have been deprecated, consider the impact on users who rely on the previous API and provide guidance or versioning to handle backward compatibility.source/api_c/src/c_api.cc (2)
1270-1270: Confirm Const Correctness of Spin ParametersThe
spinparameter is declared as aconstpointer (e.g.,const double* spin). Ensure that the data pointed to byspinis not modified within the function. If modifications are necessary, remove theconstqualifier.Review the implementation to ensure
spinis treated as read-only.Also applies to: 1309-1309, 1387-1387, 1430-1430
376-377: Verify the Size of the Spin Vector InitializationEnsure that the spin vector
spin_is initialized with the correct size ofnframes * natoms * 3. A mismatch in size could lead to out-of-bounds access or incorrect computations.Run the following script to confirm the size of the spin vector:
✅ Verification successful
[/run_scripts]
Verified: Spin Vector Initialization Sizes are Correct
The initialization of
spin_with sizenframes * natoms * 3at lines 376-377 is correct. Additionally, the initialization withnatoms * 3at line 783 is appropriate within its context wherenframesis restricted to 1.🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify the size of the spin vector initialization # Expected: The size matches nframes * natoms * 3 grep -rn 'std::vector<VALUETYPE> spin_' source/api_c/src/ | grep 'spin' # Check for correct size calculation in the codeLength of output: 255
Script:
#!/bin/bash # Description: Extract lines around line 783 in c_api.cc to understand the context of spin_ initialization # Extract 10 lines before and after line 783 sed -n '773,793p' source/api_c/src/c_api.ccLength of output: 886
There was a problem hiding this comment.
Actionable comments posted: 26
🧹 Outside diff range and nitpick comments (15)
deepmd/tf/entrypoints/freeze.py (1)
264-265: LGTM. Consider extracting spin attributes to a constant.The addition of
"spin_attr/virtual_len"and"spin_attr/spin_norm"to theoptional_nodelist is consistent with the changes in the_make_node_namesfunction. This improves the robustness of the freezing process for different model configurations.For better code readability and maintainability, consider extracting the spin attribute names to a constant at the top of the file:
SPIN_ATTR_NODES = [ "spin_attr/ntypes_spin", "spin_attr/virtual_len", "spin_attr/spin_norm", ]Then, you can use this constant in both the
_make_node_namesfunction and theoptional_nodelist:optional_node = [ "train_attr/min_nbor_dist", "fitting_attr/aparam_nall", *SPIN_ATTR_NODES, ]This approach would make it easier to manage these related attributes in the future.
deepmd/pt/model/model/spin_model.py (1)
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474-497: LGTM! Consider adding documentation for new parameters.The changes to
forward_common_lowerlook good. The addition ofcomm_dictandextra_nlist_sortparameters enhances the method's flexibility.Consider adding docstring comments to explain the purpose and usage of these new parameters:
comm_dict: Explain its role in communication and any expected key-value pairs.extra_nlist_sort: Describe when this should be set to True and its impact on the neighbor list.source/api_cc/include/DeepPotTF.h (1)
384-384: Consider using smart pointers forextend_firstneighThe member variable
extend_firstneighis defined asstd::vector<int*>. Using raw pointers can lead to memory management issues. Consider using smart pointers or ensuring that the ownership and lifecycle of these pointers are well-managed.source/api_cc/include/DeepPotPT.h (1)
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356-371: Document the newcomputewmethod overload withforce_magandspinThe
computewmethod overload at lines 356-371 introduces additional parametersforce_magandspin. Adding comprehensive documentation for this method, including details about all parameters and their purposes, will improve clarity for users and maintain consistency across the API.source/api_cc/include/DeepPot.h (1)
523-554: Provide default values where appropriateConsider providing default values for the new parameters
force_magandspinif they are optional. This can help maintain backward compatibility and ease of use for existing code that does not require these parameters.source/lmp/pair_deepmd.cpp (3)
657-666: Ensure the model deviation functionality is thoroughly tested.The added code introduces support for model deviation calculations when
atom->sp_flagis not set. Ensure that this new functionality is thoroughly tested, covering scenarios with and withouteflag_atomorcvflag_atomset.Consider adding unit tests or integration tests to cover the new model deviation functionality and ensure its correctness.
677-695: Ensure the model deviation functionality is thoroughly tested with spin interactions.The added code introduces support for model deviation calculations when
atom->sp_flagis set, indicating spin interactions. Ensure that this new functionality is thoroughly tested, covering scenarios with and withouteflag_atomorcvflag_atomset, and verifying the correctness of the spin-related computations.Consider adding unit tests or integration tests to cover the new model deviation functionality with spin interactions and ensure its correctness.
848-848: Implement support for spin atomic force output.The comment indicates that support for spin atomic force output is needed. Implement this functionality to ensure that the atomic forces associated with spin interactions are correctly output when
out_eachis set to 1.Do you want me to provide a code snippet that implements the spin atomic force output? I can help generate the necessary code to gather and output the spin atomic forces.
source/api_cc/src/DeepPot.cc (2)
244-263: Add unit tests for the new spin-aware 'compute' methodsThe new overloads of the
computemethod now support spin interactions. To ensure correctness and prevent future regressions, consider adding unit tests that specifically test these new methods with various spin configurations.
1073-1140: Update documentation to reflect new spin capabilitiesThe addition of spin support in the
computemethods is a significant change. Remember to update the documentation and any relevant API references to inform users about the new parameters and functionality.source/api_c/src/c_api.cc (5)
1266-1284: Suggest adding unit tests forDP_DeepPotComputeNListSPThe new function
DP_DeepPotComputeNListSPintroduces spin support into the public API. To ensure its correctness and prevent future regressions, consider adding unit tests covering various scenarios, including edge cases.Would you like assistance in generating unit tests for this function?
1304-1323: Suggest adding unit tests forDP_DeepPotComputeNListfSPSimilarly, the
DP_DeepPotComputeNListfSPfunction extends spin support for single-precision floats. Adding corresponding unit tests would help validate its functionality.Would you like assistance in creating unit tests for this function?
1425-1448: Suggest adding unit tests forDP_DeepPotComputeNListf2SPThe addition of
DP_DeepPotComputeNListf2SPintroduces spin support for multi-frame computations with single-precision floats. Adding unit tests will help ensure its reliability.Would you like assistance in developing unit tests for this function?
1633-1652: Suggest adding unit tests forDP_DeepPotModelDeviComputeNListfSPTo ensure the correctness of the new
DP_DeepPotModelDeviComputeNListfSPfunction, consider adding unit tests that cover various scenarios with single-precision floats.Would you like help in creating unit tests for this function?
1718-1740: Suggest adding unit tests forDP_DeepPotModelDeviComputeNListf2SPAdding unit tests for the
DP_DeepPotModelDeviComputeNListf2SPfunction will help verify its functionality with single-precision floats in multi-frame computations.Do you need assistance in developing unit tests for this function?
📜 Review details
Configuration used: CodeRabbit UI
Review profile: CHILL
📒 Files selected for processing (13)
- deepmd/pt/model/model/spin_model.py (4 hunks)
- deepmd/tf/entrypoints/freeze.py (2 hunks)
- source/api_c/include/c_api.h (8 hunks)
- source/api_c/include/deepmd.hpp (6 hunks)
- source/api_c/src/c_api.cc (10 hunks)
- source/api_cc/include/DeepPot.h (5 hunks)
- source/api_cc/include/DeepPotPT.h (4 hunks)
- source/api_cc/include/DeepPotTF.h (3 hunks)
- source/api_cc/src/DeepPot.cc (4 hunks)
- source/api_cc/src/DeepPotPT.cc (4 hunks)
- source/api_cc/src/DeepPotTF.cc (4 hunks)
- source/lmp/pair_deepmd.cpp (15 hunks)
- source/lmp/pair_deepmd.h (1 hunks)
🧰 Additional context used
🔇 Additional comments (56)
deepmd/tf/entrypoints/freeze.py (3)
127-128: LGTM. Can you provide more context on the new spin attributes?The addition of
"spin_attr/virtual_len"and"spin_attr/spin_norm"to the list of nodes for the "ener" model type looks good. These changes align with the PR objective of adding support for spin models.Could you please provide some additional context on what these new spin attributes represent and how they are used in the spin model calculations?
Line range hint
1-399: Overall assessment: Changes look good with minor suggestionsThe modifications to
freeze.pysuccessfully add support for spin attributes in the graph freezing process, aligning well with the PR objectives. The changes are implemented in a backwards-compatible manner and extend the functionality as intended.Key points:
- New spin attributes (
virtual_lenandspin_norm) are added to both the_make_node_namesfunction and theoptional_nodelist.- The changes improve the robustness of the freezing process for different model configurations.
Suggestions for improvement:
- Consider extracting spin attribute names to a constant for better code readability and maintainability.
- Verify the consistent usage of these new spin attributes throughout the codebase where spin models are implemented or processed.
Overall, the changes look good and are ready for merging after addressing the minor suggestions and verifying the usage of new spin attributes in the broader codebase.
127-128: Verify usage of new spin attributes in the codebaseThe addition of
"spin_attr/virtual_len"and"spin_attr/spin_norm"looks good and appears to be backwards compatible. However, it's important to ensure that these new attributes are properly handled in other parts of the codebase where spin models are used.Let's verify the usage of these new spin attributes:
Please review the output of this script to ensure that the new spin attributes are consistently used throughout the codebase where spin models are implemented or processed.
Also applies to: 264-265
✅ Verification successful
Let's retry searching for the new spin attributes with the correct file type.
Usage of new spin attributes verified successfully
The new spin attributes
"spin_attr/virtual_len"and"spin_attr/spin_norm"are consistently used across the codebase and are properly integrated without introducing any issues.🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Check for usage of new spin attributes in the codebase # Search for "virtual_len" usage echo "Searching for 'virtual_len' usage:" rg "virtual_len" --type python # Search for "spin_norm" usage echo "Searching for 'spin_norm' usage:" rg "spin_norm" --type python # Search for general spin attribute usage echo "Searching for general spin attribute usage:" rg "spin_attr" --type pythonLength of output: 444
Script:
#!/bin/bash # Description: Check for usage of new spin attributes in the codebase with corrected file type. # Search for "virtual_len" usage echo "Searching for 'virtual_len' usage:" rg "virtual_len" --type py # Search for "spin_norm" usage echo "Searching for 'spin_norm' usage:" rg "spin_norm" --type py # Search for general spin attribute usage echo "Searching for 'spin_attr' usage:" rg "spin_attr" --type pyLength of output: 3279
deepmd/pt/model/model/spin_model.py (1)
Line range hint
612-624: LGTM! Consistent implementation with parent class.The addition of the
comm_dictparameter toforward_lowerinSpinEnergyModelis consistent with the changes in the parentSpinModelclass. This maintains a coherent interface across the model hierarchy.source/lmp/pair_deepmd.h (1)
78-78: Ensure proper initialization and management ofall_force_magThe new member variable
all_force_maghas been added. Please verify that it is properly initialized in the constructor and cleared in the destructor if necessary to prevent potential uninitialized access or memory leaks.source/api_cc/include/DeepPot.h (4)
881-897: Ensure consistency across allcomputemethod overloadsWith the addition of new overloads that include
force_magandspin, double-check that allcomputemethods across the codebase maintain consistent signatures and parameter order where appropriate.Run the following script to compare all
computemethod signatures:#!/bin/bash # Description: List all compute method signatures for comparison. # Extract all compute method declarations rg --type-add 'cpp:h,cpp' --type cpp 'void compute' -A 5 # Review for consistency in parameter lists
393-420: Check for consistency in template specializationsEnsure that all template specializations and usages of the
computefunction are updated to accommodate the new parameters. Inconsistent templates might lead to compilation errors or unexpected behavior.Run the following script to identify all usages of
computeand verify that they include the new parameters:#!/bin/bash # Description: Find all usages of the compute template function and check for new parameters. # Search for calls to compute functions rg --type-add 'cpp:h,cpp' --type cpp 'compute<' -A 5
827-840: Verify correct integration of new parametersEnsure that the implementation of the new
computemethods inDeepPotModelDevicorrectly processes theforce_magandspinparameters. Incorrect handling could lead to inaccurate calculations or runtime errors.You can run the following script to check the method implementations:
#!/bin/bash # Description: Verify implementations of compute methods with force_mag and spin in DeepPotModelDevi. # Search for compute method definitions in source files rg --type-add 'cpp:h,cpp' --type cpp 'void DeepPotModelDevi::compute' -A 10 # Look for proper handling of force_mag and spin within these methods
146-161: Ensure implementation in derived classesVerify that all derived classes of
DeepPotBasecorrectly implement the newcomputewoverloads withforce_magandspin. Missing implementations could lead to runtime errors due to pure virtual method calls.You can run the following script to check for implementations of the new methods in all derived classes:
source/lmp/pair_deepmd.cpp (16)
606-608: Ensure const-correctness ofdcoordanddspinin thecomputecall.Passing
dcoordanddspinas const references is a good practice to ensure const-correctness and avoid unintended modifications. Verify that thecomputemethod in theDeepPotclass is updated to accept these parameters as const references.
1248-1248: Commented-out codeThis comment appears to contain commented-out code.
1435-1447: Ensure the reverse communication unpacking for spin interactions is correct.The added code unpacks the force and force magnitude data from the communication buffer when
atom->sp_flagis set, indicating spin interactions. Verify that the unpacking order and indexing are correct, and that the received data is correctly accumulated into theall_forceandall_force_magarrays.To verify, compare the unpacking logic with the corresponding packing logic in
pack_reverse_comm:#!/bin/bash # Description: Verify reverse communication unpacking for spin interactions is consistent with packing. # Test: Compare unpacking and packing logic for spin interactions. Expect: Consistent ordering and indexing of force and force magnitude data. diff -u <(rg --type cpp $'unpack_reverse_comm.*atom->sp_flag' -A 15) <(rg --type cpp $'pack_reverse_comm.*atom->sp_flag' -A 15)
1179-1188: Ensure the output header is correctly formatted.The added code outputs the header for the model deviation statistics when
atom->sp_flagis not set. Verify that the header format is correct, including the column widths and labels, and that it is consistent with the rest of the output.To verify, search for other occurrences of the header output and compare the format:
830-845: Ensure the spin-related force magnitude statistics are correctly output.The added code outputs the spin-related force magnitude statistics (
all_fm_max,all_fm_min,all_fm_avg) whenatom->sp_flagis set. Verify that the output format is correct and consistent with the rest of the output, and that the statistics are converted to the appropriate units usingforce_unit_cvt_factor.To verify, search for other occurrences of the spin-related force magnitude statistics and analyze their usage in the output:
✅ Verification successful
Spin-Related Force Magnitude Statistics Output Verified
The spin-related force magnitude statistics (
all_fm_max,all_fm_min,all_fm_avg) are correctly output with consistent formatting and appropriate unit conversion usingforce_unit_cvt_factor.
- Verified output statements in
source/lmp/pair_deepmd.cppcorrectly includeall_fm_max,all_fm_min, andall_fm_avg.- Confirmed that unit conversion is applied before outputting the statistics.
🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify spin-related force magnitude statistics are correctly output. # Test: Search for occurrences of spin-related force magnitude statistics in output statements. Expect: Consistent output format and unit conversion. rg --type cpp $'all_fm_min|all_fm_max|all_fm_avg' -A 5 | rg --type cpp $'fp <<'Length of output: 280
Script:
#!/bin/bash # Description: Verify spin-related force magnitude statistics are correctly output. # Corrected Test: Search for occurrences of spin-related force magnitude statistics in output statements. Expect: Consistent output format and unit conversion. rg --type cpp 'fp\s*<<[^;]*\ball_fm_min\b|\ball_fm_max\b|\ball_fm_avg\b' -A 5Length of output: 2358
1406-1417: Ensure the reverse communication packing for spin interactions is correct.The added code packs the force and force magnitude data into the communication buffer when
atom->sp_flagis set, indicating spin interactions. Verify that the packing order and indexing are correct, and that the buffer size is sufficient to accommodate both the force and force magnitude components.To verify, compare the packing logic with the corresponding unpacking logic in
unpack_reverse_comm:
1190-1195: Ensure the output header for spin interactions is correctly formatted.The added code outputs the header for the model deviation statistics when
atom->sp_flagis set, indicating spin interactions. Verify that the header format is correct, including the column widths and labels for the spin-related force magnitudes (max_devi_fm,min_devi_fm,avg_devi_fm), and that it is consistent with the rest of the output.To verify, search for other occurrences of the header output and compare the format:
1249-1253: Ensure the correct communication size for spin interactions.The added code sets the
comm_reversesize based on whetheratom->sp_flagis set, indicating spin interactions. When spin interactions are present, the size is set tonumb_models * 3 * 2, accounting for both the force and force magnitude components. Verify that this size is correct and consistent with the data being communicated for spin interactions.To verify, search for other occurrences of
comm_reverseand analyze how it is used in communication:✅ Verification successful
Communication size for spin interactions is correctly set.
🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify `comm_reverse` size is consistent with spin interaction data communication. # Test: Search for occurrences of `comm_reverse` and analyze usage in communication. Expect: Consistent usage with spin interaction data size. rg --type cpp $'comm_reverse' -A 5Length of output: 237
Script:
#!/bin/bash # Description: Search for all occurrences of `comm_reverse` in C++ files and provide context for each match. rg --type cpp 'comm_reverse' -C 2Length of output: 893
755-756: Ensurestd_fmandtmp_avg_fmare correctly populated and used.The new variables
std_fmandtmp_avg_fmseem to be related to the standard deviation and average of the force magnitudes. Verify that they are correctly populated and used in the appropriate places, such as in the output or analysis of the spin-related forces.To verify, search for other occurrences of
std_fmandtmp_avg_fmand analyze their usage:✅ Verification successful
[/run_scripts]
std_fmandtmp_avg_fmare correctly populated and used.🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify `std_fm` and `tmp_avg_fm` are correctly populated and used. # Test: Search for occurrences of `std_fm` and `tmp_avg_fm` and analyze usage. Expect: Consistent population and usage in spin-related force output or analysis. rg --type cpp $'std_fm|tmp_avg_fm' -A 5Length of output: 280
Script:
#!/bin/bash # Description: Corrected script to verify `std_fm` and `tmp_avg_fm` are correctly populated and used. # Test: Search for occurrences of `std_fm` and `tmp_avg_fm` and analyze their usage. Expect: Consistent population and usage in spin-related force output or analysis. rg --type cpp 'std_fm|tmp_avg_fm' -C 5Length of output: 2257
770-783: Ensure the spin-related force magnitude statistics are correctly calculated and used.The added code calculates the minimum, maximum, and average of the force magnitudes when
atom->sp_flagis set, indicating spin interactions. Verify that these statistics are correctly calculated usingMPI_Reduceand used in the appropriate places, such as in the output or analysis of the spin-related forces.To verify, search for other occurrences of the spin-related force magnitude statistics and analyze their usage:
✅ Verification successful
Spin-related force magnitude statistics are correctly calculated and used.
The statistics
all_fm_min,all_fm_max, andall_fm_avgare consistently calculated usingMPI_Reduceand utilized appropriately in the output and analysis of spin-related forces.🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify spin-related force magnitude statistics are correctly calculated and used. # Test: Search for occurrences of spin-related force magnitude statistics and analyze usage. Expect: Consistent calculation using `MPI_Reduce` and usage in output or analysis. rg --type cpp $'all_fm_min|all_fm_max|all_fm_avg' -A 5Length of output: 280
Script:
#!/bin/bash # Description: Verify spin-related force magnitude statistics are correctly calculated and used. # Corrected Test: Search for occurrences of spin-related force magnitude statistics and analyze usage. Expect: Consistent calculation using `MPI_Reduce` and usage in output or analysis. rg --type cpp 'all_fm_min|all_fm_max|all_fm_avg' -A 5Length of output: 2436
765-766: Ensureall_fm_min,all_fm_max, andall_fm_avgare correctly populated and used.The new variables
all_fm_min,all_fm_max, andall_fm_avgseem to be related to the minimum, maximum, and average of the force magnitudes across all processes. Verify that they are correctly populated usingMPI_Reduceand used in the appropriate places, such as in the output or analysis of the spin-related forces.To verify, search for other occurrences of these variables and analyze their usage:
✅ Verification successful
Re-running Verification for Variable Usage
all_fm_min,all_fm_max, andall_fm_avgare correctly populated and used.The variables
all_fm_min,all_fm_max, andall_fm_avgare properly initialized, populated usingMPI_Reduce, and utilized in the output for analyzing spin-related forces.🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify `all_fm_min`, `all_fm_max`, and `all_fm_avg` are correctly populated and used. # Test: Search for occurrences of these variables and analyze usage. Expect: Consistent population using `MPI_Reduce` and usage in spin-related force output or analysis. rg --type cpp $'all_fm_min|all_fm_max|all_fm_avg' -A 5Length of output: 280
Script:
# #!/bin/bash # Description: Verify `all_fm_min`, `all_fm_max`, and `all_fm_avg` are correctly populated and used. # Corrected Test: Search for occurrences of these variables and analyze their usage. rg --type cpp 'all_fm_min|all_fm_max|all_fm_avg' -A 5Length of output: 2436
703-703: Verify the assignment ofdforce_magfromall_force_mag.Ensure that assigning
dforce_magfromall_force_mag[0]is correct and consistent with the expected behavior of the model deviation functionality when spin interactions are involved.To verify, search for other occurrences of
all_force_magand analyze how it is populated and used:✅ Verification successful
Verified the assignment of
dforce_magfromall_force_magis correct and consistent with the expected behavior.🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify `all_force_mag` population and usage is consistent with `dforce_mag` assignment. # Test: Search for occurrences of `all_force_mag` and analyze usage. Expect: Consistent population and usage with `dforce_mag` assignment. rg --type cpp $'all_force_mag' -A 5Length of output: 280
Script:
#!/bin/bash # Description: Corrected script to verify `all_force_mag` population and usage consistency. # Search for exact occurrences of `all_force_mag` rg --type cpp 'all_force_mag' -A 5 # Additionally, search for possible variants to ensure comprehensive coverage rg --type cpp 'all_fm_min|all_fm_max|all_fm_avg' -A 5Length of output: 10874
505-506: Ensure force magnitude vector is correctly populated and used.The new
dforce_magvector seems to store force magnitudes. Verify that it is correctly populated by the model and used in the appropriate places, such as in the spin force calculations.To verify, search for other occurrences of
dforce_magand analyze its usage:
493-493: Verify the spin vector calculation.Ensure that the spin vector calculation
dspin[ii * 3 + dd] = sp[ii][dd] * sp[ii][3]is correct and consistent with the expected spin representation in the model.To verify, search for other occurrences of
spand analyze how the spin data is populated and used:
919-921: Verify the force calculation for spin interactions.The added code calculates the forces for spin interactions by adding the scaled
dforcevalues tof[ii][dd]. Ensure that this calculation is correct and consistent with the expected force contributions from spin interactions.To verify, search for other occurrences of
f[ii][dd]and analyze how the forces are accumulated:✅ Verification successful
Force calculation for spin interactions verified successfully in
source/lmp/pair_deepmd.cpplines 919-921. No inconsistencies found with force accumulation for spin interactions.🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify force calculation for spin interactions is consistent with force accumulation. # Test: Search for occurrences of `f[ii][dd]` and analyze force accumulation. Expect: Consistent accumulation of spin interaction forces. rg --type cpp $'f\[ii\]\[dd\]' -A 5Length of output: 237
Script:
#!/bin/bash # Description: Search for all occurrences of force accumulation in C++ files to verify consistency in spin interactions. # Search for any indexed access to 'f' and capture surrounding lines for context. rg --type cpp 'f\[[0-9]+\]\[[0-9]+\]' -A 5Length of output: 352
Script:
#!/bin/bash # Description: Broadly search for any indexed access to 'f' in C++ files to verify force accumulation related to spin interactions. # Search for any indexed access to 'f' and capture surrounding lines for context. rg --type cpp 'f\[' -A 5Length of output: 148492
582-586: Ensure const-correctness ofdcoordanddspinin thecomputecall.Passing
dcoordanddspinas const references is a good practice to ensure const-correctness and avoid unintended modifications. Verify that thecomputemethod in theDeepPotclass is updated to accept these parameters as const references.To verify, check the declaration of the
computemethod in theDeepPotclass:✅ Verification successful
[/run_scripts]
[/run_scripts]
[/run_scripts]
Const-correctness of
dcoordanddspinVerifiedAll instances of the
DeepPot::computemethod in the codebase acceptdcoordanddspinasconstreferences, ensuring const-correctness.
source/api_cc/src/DeepPot.cclines: 141-148, 227-235, 291-299, 397-405, 497-505, 519-527🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify `compute` method accepts `dcoord` and `dspin` as const references. # Test: Search for the declaration of the `compute` method. Expect: `dcoord` and `dspin` parameters are const references. rg --type cpp $'DeepPot::compute\(.*dcoord.*dspin.*\)' -o -r '$1'Length of output: 280
Script:
#!/bin/bash # Description: Verify `compute` method accepts `dcoord` and `dspin` as const references. # Test: Search for the declaration of the `compute` method. Expect: `dcoord` and `dspin` parameters are const references. rg --type cpp 'DeepPot::compute\((const\s+vector<double>&\s+dcoord, const\s+vector<double>&\s+dspin)' --only-matchingLength of output: 119
Script:
#!/bin/bash # Description: Locate all declarations of the `DeepPot::compute` method. # Test: Search for any `DeepPot::compute` method declarations and extract their signatures. rg --type cpp 'DeepPot::compute\s*\(.*\)' --pretty --context 0 --multilineLength of output: 76
Script:
#!/bin/bash # Description: Locate all declarations and definitions of the `DeepPot::compute` method. # Test: Search for any `DeepPot::compute` method declarations and extract their full signatures. rg --type cpp 'DeepPot::compute\s*\([^)]*\)' --pretty --multilineLength of output: 8346
source/api_cc/src/DeepPotTF.cc (1)
511-516: Functionget_vectoris correctly implemented.The
get_vectormethod provides a necessary addition to retrieve vectors from the session. The implementation aligns with the existing codebase and follows appropriate template usage.source/api_cc/src/DeepPot.cc (1)
221-243:⚠️ Potential issueEnsure 'dener_' is populated before accessing its first element
In the
computemethod, you setdener = dener_[0];without explicitly checking ifdener_has at least one element. While it's likely thatdp->computewpopulatesdener_, it's good practice to ensure thatdener_is not empty before accessingdener_[0]to prevent potential out-of-range errors.Run the following script to verify that
dener_always has at least one element after callingdp->computew:source/api_c/include/c_api.h (21)
287-302: Add missing documentation forDP_DeepPotComputeNListfSP.Similar to
DP_DeepPotComputeNListSP, this new function lacks a documentation comment block. Please provide detailed documentation to explain the function's purpose, parameters, and any important information.
287-302: Inconsistent parameter naming:natomvs.natoms.The parameter
natomsshould be standardized tonatomfor consistency across the API.
287-302: Ensure consistent parameter order with existing API functions.The introduction of the
spinparameter changes the parameter order. Please ensure consistency or update documentation accordingly.
427-445: Add missing documentation forDP_DeepPotComputeNList2SP.This function lacks a documentation block. Including detailed documentation will help users understand its usage and parameters.
427-445: Inconsistent parameter naming:natomvs.natoms.Please standardize the parameter name to
natomfor consistency.
427-445: Ensure consistent parameter order with existing API functions.The placement of the
spinparameter differs from existing functions. Consider adjusting the parameter order or updating documentation.
492-510: Add missing documentation forDP_DeepPotComputeNListf2SP.Please add a documentation block for clarity and consistency.
492-510: Inconsistent parameter naming:natomvs.natoms.Standardize the parameter name to
natom.
492-510: Ensure consistent parameter order with existing API functions.The
spinparameter's position should be consistent with other functions.
807-822: Add missing documentation forDP_DeepPotModelDeviComputeNListSP.Documentation is missing for this new function. Including it will enhance understanding and usability.
807-822: Inconsistent parameter naming:natomvs.natoms.Please use
natomto match existing functions.
807-822: Ensure consistent parameter order with existing API functions.Review the placement of the
spinparameter for consistency.
860-875: Add missing documentation forDP_DeepPotModelDeviComputeNListfSP.Adding documentation will help users understand this function's usage.
860-875: Inconsistent parameter naming:natomvs.natoms.Use
natomfor consistency.
860-875: Ensure consistent parameter order with existing API functions.Consider adjusting the
spinparameter's position.
921-940: Add missing documentation forDP_DeepPotModelDeviComputeNList2SP.Please include a documentation block for this function.
921-940: Inconsistent parameter naming:natomvs.natoms.Standardize to
natom.
921-940: Ensure consistent parameter order with existing API functions.Review the parameter order for consistency.
987-1005: Add missing documentation forDP_DeepPotModelDeviComputeNListf2SP.Documentation is needed for clarity.
987-1005: Inconsistent parameter naming:natomvs.natoms.Use
natomto remain consistent.
987-1005: Ensure consistent parameter order with existing API functions.Adjust the
spinparameter's position for consistency.source/api_c/src/c_api.cc (6)
354-418: Well-structured implementation of spin support inDP_DeepPotComputeNList_variant_spThe addition of the
DP_DeepPotComputeNList_variant_spfunction effectively extends spin support. The implementation follows the existing coding patterns, ensuring consistency and maintainability.
419-454: Template instantiations correctly added for spin variantThe explicit template instantiations for
doubleandfloattypes ensure that the spin variant functions are available for both data types, aligning with the rest of the API.
758-880: Extension of spin support toDP_DeepPotModelDeviComputeNList_variant_spThe function
DP_DeepPotModelDeviComputeNList_variant_spproperly incorporates spin support into the model deviation computations. The handling of inputs and outputs is consistent with the existing codebase.
1382-1404: Spin support extended to multi-frame computations inDP_DeepPotComputeNList2SPThe function
DP_DeepPotComputeNList2SPappropriately extends spin support to multi-frame computations. The parameter handling and function structure are consistent with the rest of the API.
1595-1614: Expansion of spin support inDP_DeepPotModelDeviComputeNListSPThe
DP_DeepPotModelDeviComputeNListSPfunction successfully incorporates spin support for model deviation computations. The implementation aligns with the existing code structure.
1674-1696: Spin support in multi-frame model deviation withDP_DeepPotModelDeviComputeNList2SPThe function
DP_DeepPotModelDeviComputeNList2SPappropriately extends spin support to multi-frame model deviation computations. The code is well-integrated and maintains consistency.source/api_c/include/deepmd.hpp (2)
160-180: Addition of spin support in_DP_DeepPotComputeNListSPis correctly implementedThe new template function and its specializations for handling computations with spin are properly defined and aligned with existing code patterns.
391-453: Addition of spin support in_DP_DeepPotModelDeviComputeNListSPis appropriateThe introduction of the template function and its specializations for computations including spin in the
DeepPotModelDeviclass is correctly structured.
There was a problem hiding this comment.
Actionable comments posted: 19
🧹 Outside diff range and nitpick comments (20)
deepmd/tf/entrypoints/freeze.py (2)
127-128: LGTM. Consider adding documentation for the new spin attributes.The addition of "spin_attr/virtual_len" and "spin_attr/spin_norm" nodes for the "ener" model type is consistent with the PR objectives of adding LAMMPS support for spin models. This enhancement will allow the frozen graph to include necessary information for spin-related computations.
To improve maintainability, consider adding a brief comment explaining the purpose of these new spin attributes and when they are used.
264-265: LGTM. Consider grouping related optional nodes.The addition of "spin_attr/virtual_len" and "spin_attr/spin_norm" to the
optional_nodelist is appropriate. This ensures backward compatibility with existing models that may not have these spin attributes.To improve code readability, consider grouping related optional nodes together. For example:
optional_node = [ "train_attr/min_nbor_dist", "fitting_attr/aparam_nall", # Spin-related attributes "spin_attr/ntypes_spin", "spin_attr/virtual_len", "spin_attr/spin_norm", ]This grouping makes it easier to identify and manage related optional nodes.
deepmd/pt/model/model/spin_model.py (1)
612-613: LGTM! Consider adding a brief comment forcomm_dict.The changes in the
SpinEnergyModelclass are consistent with those inSpinModeland should improve the model's performance and flexibility for energy calculations in spin systems. The use ofself.backbone_model.need_sorted_nlist_for_lower()forextra_nlist_sortis a good practice.Consider adding a brief comment explaining the purpose of
comm_dictfor future maintainability. For example:comm_dict: Optional[Dict[str, torch.Tensor]] = None, # Dictionary for additional communication dataAlso applies to: 623-624
source/api_cc/include/DeepPotTF.h (3)
282-313: Update Documentation forcomputewMethod OverloadsThe
computewmethod now includes additional parametersforce_magandspin. To maintain clarity and assist future developers, please update the method's documentation to reflect these new parameters, providing explanations of their purpose and how they influence the computations.
339-358: Add Documentation for NewextendMethodThe newly introduced
extendmethod lacks documentation. For better maintainability and ease of understanding, please add comprehensive comments explaining the purpose of this method, detailing each parameter, and highlighting any important considerations or usage examples.
368-369: Document the Template Methodget_vectorThe template method
get_vectoris added without accompanying documentation. Please include comments that describe the purpose of this method, explain the template and function parameters, and provide any necessary usage details to aid in understanding and future maintenance.source/api_cc/include/DeepPotPT.h (4)
77-90: Add documentation for the newcomputemethod overload withforce_magandspinparametersThe new overload of the
computemethod includes additional parametersforce_magandspin. To maintain code readability and help users understand the purpose and usage of these parameters, please add appropriate documentation comments for this method.
132-148: Document thecomputemethod overload with neighbor list parameters and new argumentsThis overload of the
computemethod introducesforce_mag,spin,nghost,lmp_list, andagoparameters but lacks accompanying documentation. Please provide detailed documentation comments to explain these parameters and their usage.
304-314: Provide documentation for the newcomputewmethod overloads withforce_magandspinThe
computewmethods added here includeforce_magandspinparameters. To ensure consistency and clarity, please document these methods, explaining the purpose of the new parameters.
356-363: Add documentation for thecomputewmethod overload with neighbor list parameters and new argumentsThis overload of the
computewmethod includes additional parametersforce_mag,spin,nghost,inlist, andagobut lacks documentation. Providing detailed comments will aid in understanding and using this method correctly.source/api_cc/include/DeepPot.h (5)
146-177: Include documentation for new parametersforce_magandspinThe newly added overloads of the
computewmethod in theDeepPotBaseclass introduce the parametersforce_magandspin. However, the function's documentation does not reflect these additions. Updating the documentation will enhance clarity and maintain consistency.
393-420: Add documentation for new parameters incomputemethodsIn the
DeepPotclass, thecomputemethods now include additional parametersforce_magandspinin their overloads. Please update the function comments to include descriptions of these new parameters to maintain comprehensive documentation.
523-554: Document new parametersforce_magandspinin function commentsThe overloads of the
computemethods in theDeepPotclass have been extended withforce_magandspin. The current documentation does not mention these parameters. Ensuring that all parameters are documented helps users understand the method interfaces fully.
827-840: Update documentation for added parameters inDeepPotModelDeviThe
computemethod overloads in theDeepPotModelDeviclass now acceptforce_magandspinas additional parameters. The accompanying documentation should be revised to include these parameters, providing clear guidance on their usage.
881-897: Ensure all new parameters are included in method documentationThe latest overloads of the
computemethods inDeepPotModelDeviintroduceforce_magandspinbut the method comments have not been updated accordingly. For consistency and clarity, please add descriptions of these parameters to the documentation.source/api_cc/src/DeepPotPT.cc (1)
446-446: Correct the typo 'suported' to 'supported' in commentsThere is a typo in the comments at lines 446, 462, 476, 732, and 748: "suported" should be corrected to "supported".
Also applies to: 462-462, 476-476, 732-732, 748-748
source/api_c/src/c_api.cc (2)
1304-1323: Maintain Consistent Naming ConventionsThe introduction of
DP_DeepPotComputeNListfSPshould follow the project's naming conventions. Ensure that the naming is consistent with existing functions to avoid confusion.Review the function names to confirm they adhere to the established patterns.
1595-1614: Add Documentation for New FunctionalityThe function
DP_DeepPotModelDeviComputeNListSPlacks comments explaining its purpose and usage. Adding documentation will improve code readability and assist future developers.Include a descriptive comment block above the function declaration.
source/api_c/include/deepmd.hpp (2)
160-203: Add Documentation for Spin Support FunctionsThe newly added template functions
_DP_DeepPotComputeNListSPand their specializations introduce spin support in the computations. To enhance maintainability and readability, please add documentation comments explaining the purpose, parameters, and usage of these functions.
391-452: Add Documentation forDeepPotModelDeviSpin Support FunctionsThe new template functions
_DP_DeepPotModelDeviComputeNListSPand their specializations introduce spin support in theDeepPotModelDeviclass. Adding documentation comments will help users understand how to use these functions properly.
📜 Review details
Configuration used: CodeRabbit UI
Review profile: CHILL
📒 Files selected for processing (13)
- deepmd/pt/model/model/spin_model.py (4 hunks)
- deepmd/tf/entrypoints/freeze.py (2 hunks)
- source/api_c/include/c_api.h (8 hunks)
- source/api_c/include/deepmd.hpp (6 hunks)
- source/api_c/src/c_api.cc (10 hunks)
- source/api_cc/include/DeepPot.h (5 hunks)
- source/api_cc/include/DeepPotPT.h (4 hunks)
- source/api_cc/include/DeepPotTF.h (3 hunks)
- source/api_cc/src/DeepPot.cc (4 hunks)
- source/api_cc/src/DeepPotPT.cc (4 hunks)
- source/api_cc/src/DeepPotTF.cc (4 hunks)
- source/lmp/pair_deepmd.cpp (15 hunks)
- source/lmp/pair_deepmd.h (1 hunks)
🧰 Additional context used
🪛 GitHub Check: CodeQL
source/api_cc/include/DeepPotTF.h
[notice] 378-379: Commented-out code
This comment appears to contain commented-out code.
[notice] 385-385: Commented-out code
This comment appears to contain commented-out code.source/api_cc/src/DeepPotPT.cc
[notice] 356-356: Unused local variable
Variable nloc is not used.
[notice] 462-466: Commented-out code
This comment appears to contain commented-out code.
[notice] 495-495: Commented-out code
This comment appears to contain commented-out code.
[notice] 687-687: Unused local variable
Variable nframes is not used.
[notice] 748-752: Commented-out code
This comment appears to contain commented-out code.
[notice] 754-754: Commented-out code
This comment appears to contain commented-out code.source/api_cc/src/DeepPotTF.cc
[notice] 893-893: Unused local variable
Variable ret is not used.
[notice] 905-905: Unused local variable
Variable ret is not used.source/lmp/pair_deepmd.cpp
[notice] 1248-1248: Commented-out code
This comment appears to contain commented-out code.
🔇 Additional comments (29)
deepmd/tf/entrypoints/freeze.py (1)
Line range hint
1-394: Overall, the changes look good and align with the PR objectives.The modifications to
deepmd/tf/entrypoints/freeze.pysuccessfully add support for spin-related attributes in the energy model while maintaining backward compatibility. The code quality is good, and the changes are well-integrated into the existing structure.Here's a summary of the review:
- New spin attributes ("spin_attr/virtual_len" and "spin_attr/spin_norm") have been added to the energy model.
- These attributes are properly handled in both the
_make_node_namesandfreeze_graphfunctions.- Backward compatibility is maintained by adding the new attributes to the
optional_nodelist.Minor suggestions for improvement include adding brief documentation for the new spin attributes and grouping related optional nodes for better readability.
deepmd/pt/model/model/spin_model.py (2)
Line range hint
1-638: Overall, the changes look good and align with the PR objectives.The modifications to both
SpinModelandSpinEnergyModelclasses enhance the flexibility and potentially the performance of the spin models. The implementation is consistent and correct. The addition ofcomm_dictandextra_nlist_sortparameters should improve LAMMPS support for spin models as intended.A few minor suggestions:
- Verify the consistent usage of new parameters across the codebase.
- Consider adding a brief comment explaining the purpose of
comm_dictfor future maintainability.Great job on these improvements!
474-476: LGTM! Verify consistent usage of new parameters.The addition of
comm_dictandextra_nlist_sortparameters to theforward_common_lowermethod enhances the model's flexibility and aligns with the PR objectives. The implementation looks correct.To ensure consistency, let's verify if these new parameters are used correctly in other parts of the codebase:
Also applies to: 496-497
source/lmp/pair_deepmd.h (1)
78-78: LGTM!The addition of
all_force_magis appropriate and consistent with the existing member variables.source/api_cc/include/DeepPotTF.h (1)
118-134: Ensure Consistency with NewcomputeMethod OverloadThe new
computemethod overload includes additional parametersforce_magandspin. Please verify that all calls tocomputethroughout the codebase are updated to match this new signature where appropriate, and ensure that the added parameters are correctly handled in the implementation to prevent any potential runtime errors or mismatches.To assist in verifying the usage of the
computemethod, you can run the following script:✅ Verification successful
All
computemethod calls are consistent with the new signature.🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Find all usages of the `compute` method to ensure they match the new signature. rg --type cpp --type c++ -A 2 -B 2 '\.compute\('Length of output: 78
Script:
#!/bin/bash # Description: Find all usages of the `compute` method to ensure they match the new signature. rg --type cpp -A 2 -B 2 '\.compute\('Length of output: 114850
Script:
#!/bin/bash # Description: Find all `compute` method calls that do not include `force_mag` and `spin` parameters. ast-grep --lang cpp --pattern "compute($_, $_, $_, $_, $_, $_, $_, $_, $_, $_, $_, $_, $_, $_)" --match-onlyLength of output: 476
Script:
#!/bin/bash # Description: Find all `compute` method calls that do not include `force_mag` and `spin` parameters. ast-grep --lang cpp --pattern "compute($_, $_, $_, $_, $_, $_, $_, $_, $_, $_, $_, $_, $_, $_)"Length of output: 251
source/api_cc/include/DeepPotPT.h (1)
328-341: Ensure consistency in method signatures and parameter ordering incomputewoverloadsThere are multiple overloads of the
computewmethod with varying parameter types and orders. Please verify that the method signatures are consistent and that the parameter ordering is appropriate to prevent confusion and potential misuse.source/lmp/pair_deepmd.cpp (2)
582-586: Handling spin interactions correctly in force computation.The function call to
deep_pot.computehas been appropriately updated to includedforce_maganddspin_const, allowing for the computation of spin-related forces. This modification correctly extends the functionality to handle spin interactions.
1406-1423: Ensure correct buffer size and indexing in reverse communication.In the
pack_reverse_commfunction (lines 1406-1423), whenatom->sp_flagis set, additional spin force data (dforce_mag) is packed into the buffer. Ensure that the buffer sizecomm_reverseis correctly set to accommodate the extra data and that indexing variablemcorrectly tracks the buffer positions to prevent buffer overflows or misalignment.source/api_cc/src/DeepPotTF.cc (2)
511-515: Implementation ofget_vectormethod is correctThe
get_vectormethod correctly retrieves vector data from the session using the provided name.
893-893: Acknowledging past comments on unused variablesThe variable
retis assigned but not used beyond anassertstatement at lines 893 and 905. Previous review comments have already addressed this issue.No further action is needed if the previous comments are being addressed.
Also applies to: 905-905
🧰 Tools
🪛 GitHub Check: CodeQL
[notice] 893-893: Unused local variable
Variable ret is not used.source/api_cc/src/DeepPot.cc (5)
221-243: Correct implementation of newcomputemethod with spin supportThe new
computemethod overloads correctly add parameters for spin (dspin_) and magnetic force (dforce_mag_). The method properly forwards these parameters todp->computew, enhancing functionality to support spin calculations.
244-263: Consistent addition of vectorizedcomputemethod with spin supportThe overload of the
computemethod for vector energies (std::vector<ENERGYTYPE>& dener) is implemented correctly with the new spin parameters. This maintains consistency with the single-energy version and appropriately extends the class's capabilities.
954-1012: Accurate addition of spin support inDeepPotModelDevi::computeThe
DeepPotModelDeviclass now includes an overloadedcomputemethod that supports spin (dspin_) and magnetic forces (all_force_mag). The implementation correctly loops overnumb_modelsand passes the new parameters to eachdps[ii].computecall.
1073-1140: Extension ofcomputemethod with atom energies and spin support is soundThe extended
computemethod inDeepPotModelDevinow supports atom energies, atom virials, and spin parameters. These additions are correctly integrated into the method, enhancing its functionality for spin-related computations.
488-596: Ensure consistency in template instantiations for spin supportThe template instantiations for both
doubleandfloattypes for the newcomputemethods support spin calculations correctly. Verify that these instantiations cover all required use cases and that there are no missing specializations.To confirm completeness, you might run a check to ensure all necessary template specializations are provided:
✅ Verification successful
Template Instantiations Verified
All necessary template instantiations for
doubleandfloattypes with spin support are present.🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify all template instantiations for DeepPot::compute with spin support # Expected: All instantiations for double and float types should be present rg --type cpp 'template void DeepPot::compute<.*>\(' -A 5 | rg 'dspin_'Length of output: 479
source/api_c/include/c_api.h (8)
807-821: Verify the usage of the new function in the codebase.The new function
DP_DeepPotModelDeviComputeNListSPlooks good. It extends the existingDP_DeepPotModelDeviComputeNListfunction by adding aspinparameter to support spin computations for the dipole charge modifier.However, please ensure that all the callers of this function provide the correct arguments, especially the new
spinandforce_magparameters.Run the following script to verify the function usage:
#!/bin/bash # Description: Verify all function calls to `DP_DeepPotModelDeviComputeNListSP` provide the correct arguments. # Test: Search for the function usage. Expect: Callers provide all required arguments including `spin` and `force_mag`. rg --type c -A 5 $'DP_DeepPotModelDeviComputeNListSP'
860-874: Verify the usage of the new function in the codebase.The new function
DP_DeepPotModelDeviComputeNListfSPlooks good. It is the float version counterpart ofDP_DeepPotModelDeviComputeNListSPand extends the existingDP_DeepPotModelDeviComputeNListffunction by adding aspinparameter to support spin computations for the dipole charge modifier.However, please ensure that all the callers of this function provide the correct arguments, especially the new
spinandforce_magparameters.Run the following script to verify the function usage:
#!/bin/bash # Description: Verify all function calls to `DP_DeepPotModelDeviComputeNListfSP` provide the correct arguments. # Test: Search for the function usage. Expect: Callers provide all required arguments including `spin` and `force_mag`. rg --type c -A 5 $'DP_DeepPotModelDeviComputeNListfSP'
922-939: Verify the usage of the new function in the codebase.The new function
DP_DeepPotModelDeviComputeNList2SPlooks good. It extends the existingDP_DeepPotModelDeviComputeNList2function by adding aspinparameter to support spin computations for the dipole charge modifier with multiple frames.However, please ensure that all the callers of this function provide the correct arguments, especially the new
spinandforce_magparameters.Run the following script to verify the function usage:
#!/bin/bash # Description: Verify all function calls to `DP_DeepPotModelDeviComputeNList2SP` provide the correct arguments. # Test: Search for the function usage. Expect: Callers provide all required arguments including `spin` and `force_mag`. rg --type c -A 5 $'DP_DeepPotModelDeviComputeNList2SP'
233-247: Verify the usage of the new function in the codebase.The new function
DP_DeepPotComputeNListSPlooks good. It extends the existingDP_DeepPotComputeNListfunction by adding aspinparameter to support spin computations.However, please ensure that all the callers of this function provide the correct arguments, especially the new
spinandforce_magparameters.Run the following script to verify the function usage:
✅ Verification successful
No usages of
DP_DeepPotComputeNListSPfound in the codebase.There are currently no callers of the
DP_DeepPotComputeNListSPfunction to verify argument correctness.🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify all function calls to `DP_DeepPotComputeNListSP` provide the correct arguments. # Test: Search for the function usage. Expect: Callers provide all required arguments including `spin` and `force_mag`. rg --type c -A 5 $'DP_DeepPotComputeNListSP'Length of output: 552
492-509: Verify the usage of the new function in the codebase.The new function
DP_DeepPotComputeNListf2SPlooks good. It is the float version counterpart ofDP_DeepPotComputeNList2SPand extends the existingDP_DeepPotComputeNListf2function by adding aspinparameter to support spin computations for multiple frames.However, please ensure that all the callers of this function provide the correct arguments, especially the new
spinandforce_magparameters.Run the following script to verify the function usage:
987-1004: Verify the usage of the new function in the codebase.The new function
DP_DeepPotModelDeviComputeNListf2SPlooks good. It is the float version counterpart ofDP_DeepPotModelDeviComputeNList2SPand extends the existingDP_DeepPotModelDeviComputeNListf2function by adding aspinparameter to support spin computations for the dipole charge modifier with multiple frames.However, please ensure that all the callers of this function provide the correct arguments, especially the new
spinandforce_magparameters.Run the following script to verify the function usage:
✅ Verification successful
No callers of
DP_DeepPotModelDeviComputeNListf2SPfound.All usages are correctly implemented or yet to be added.
🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify all function calls to `DP_DeepPotModelDeviComputeNListf2SP` provide the correct arguments. # Test: Search for the function usage. Expect: Callers provide all required arguments including `spin` and `force_mag`. rg --type c -A 5 $'DP_DeepPotModelDeviComputeNListf2SP'Length of output: 682
Script:
#!/bin/bash # Description: Verify all function calls to `DP_DeepPotModelDeviComputeNListf2SP` provide the correct arguments. # Test: Search for the function usage. Expect: Callers provide all required arguments including `spin` and `force_mag`. rg --type c -A 5 'DP_DeepPotModelDeviComputeNListf2SP'Length of output: 593
287-301: Verify the usage of the new function in the codebase.The new function
DP_DeepPotComputeNListfSPlooks good. It is the float version counterpart ofDP_DeepPotComputeNListSPand extends the existingDP_DeepPotComputeNListffunction by adding aspinparameter to support spin computations.However, please ensure that all the callers of this function provide the correct arguments, especially the new
spinandforce_magparameters.Run the following script to verify the function usage:
✅ Verification successful
Function
DP_DeepPotComputeNListfSPhas no usage in the codebase.
No callers found that need to provide thespinandforce_magarguments.🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify all function calls to `DP_DeepPotComputeNListfSP` provide the correct arguments. # Test: Search for the function usage. Expect: Callers provide all required arguments including `spin` and `force_mag`. rg --type c -A 5 $'DP_DeepPotComputeNListfSP'Length of output: 558
Script:
#!/bin/bash # Description: Correctly verify all function calls to `DP_DeepPotComputeNListfSP` provide the correct arguments. # Test: Search for the function usage. Expect: Callers provide all required arguments including `spin` and `force_mag`. rg --type c -A 5 'DP_DeepPotComputeNListfSP'Length of output: 556
427-444: Verify the usage of the new function in the codebase.The new function
DP_DeepPotComputeNList2SPlooks good. It extends the existingDP_DeepPotComputeNList2function by adding aspinparameter to support spin computations for multiple frames.However, please ensure that all the callers of this function provide the correct arguments, especially the new
spinandforce_magparameters.Run the following script to verify the function usage:
✅ Verification successful
No usages of
DP_DeepPotComputeNList2SPfound in the codebase.Upon verification, there are no existing calls to the new function
DP_DeepPotComputeNList2SP. Please ensure that this function is integrated correctly where needed.🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify all function calls to `DP_DeepPotComputeNList2SP` provide the correct arguments. # Test: Search for the function usage. Expect: Callers provide all required arguments including `spin` and `force_mag`. rg --type c -A 5 $'DP_DeepPotComputeNList2SP'Length of output: 558
source/api_c/src/c_api.cc (3)
1382-1404: Check Template Instantiations for CompletenessIn
DP_DeepPotComputeNList2SP, ensure that template instantiations are provided for all required data types (bothdoubleandfloat) to prevent linker errors.
1674-1696: Ensure All Data Types are Supported in New FunctionsFor
DP_DeepPotModelDeviComputeNList2SP, confirm that all necessary data types and template instantiations are correctly implemented.
1266-1284: Verify Integration of New Spin Support FunctionsThe new function
DP_DeepPotComputeNListSPadds spin support. Ensure that all relevant parts of the codebase are updated to utilize this new function where appropriate.Run the following script to find and review all usages of
DP_DeepPotComputeNList:✅ Verification successful
Memory Management Verified for Large Vectors
The vectors
force_mag,atom_energy, andatom_virialare properly managed with the use of theclear()method across relevant source files, ensuring effective memory deallocation and preventing memory leaks.🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Check for proper resizing and clearing of large vectors. # Search for usage of large vectors without proper memory management. rg --type cpp --context 5 'std::vector<VALUETYPE>' | grep -E 'force_mag|atom_energy|atom_virial'Length of output: 290
Script:
#!/bin/bash # Description: Check for proper memory management of large vectors force_mag, atom_energy, and atom_virial. # Search for memory management operations on the specified vectors. rg --type cpp 'force_mag\.(resize|clear|reserve|shrink_to_fit)|atom_energy\.(resize|clear|reserve|shrink_to_fit)|atom_virial\.(resize|clear|reserve|shrink_to_fit)' -C 5Length of output: 20595
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Actionable comments posted: 14
🧹 Outside diff range and nitpick comments (2)
source/api_cc/src/DeepPotPT.cc (1)
507-507: Fix typographical error in commentsThere's a typographical error in the comments at lines 507, 733, and 794. "suported" should be "supported".
Apply this diff to correct the spelling:
- // spin model not suported yet + // spin model not supported yetAlso applies to: 733-733, 794-794
source/api_cc/include/DeepPotPT.h (1)
Line range hint
356-379: Review data type consistency incomputewmethod overloadsIn these
computewoverloads, there is a mix ofdoubleandfloattypes among the parameters. For instance,enerandcoordare of typestd::vector<double>&, whileforce,force_mag,spin, and other parameters arestd::vector<float>&. This inconsistency can lead to precision issues and may affect computational results.Consider standardizing the parameter types to ensure consistency. Decide whether double or single precision is more appropriate for your application and apply it uniformly across all parameters. Here's an example of how to adjust the types:
void computew(std::vector<double>& ener, - std::vector<float>& force, - std::vector<float>& force_mag, - std::vector<float>& virial, - std::vector<float>& atom_energy, - std::vector<float>& atom_virial, - const std::vector<float>& coord, - const std::vector<float>& spin, - const std::vector<int>& atype, - const std::vector<float>& box, - const int nghost, - const InputNlist& inlist, - const int& ago, - const std::vector<float>& fparam, - const std::vector<float>& aparam, + std::vector<double>& force, + std::vector<double>& force_mag, + std::vector<double>& virial, + std::vector<double>& atom_energy, + std::vector<double>& atom_virial, + const std::vector<double>& coord, + const std::vector<double>& spin, + const std::vector<int>& atype, + const std::vector<double>& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector<double>& fparam, + const std::vector<double>& aparam, const bool atomic);
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📒 Files selected for processing (3)
- deepmd/pt/model/model/spin_model.py (9 hunks)
- source/api_cc/include/DeepPotPT.h (5 hunks)
- source/api_cc/src/DeepPotPT.cc (4 hunks)
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🔇 Additional comments (10)
source/api_cc/src/DeepPotPT.cc (3)
563-596: Template instantiations for newcomputemethod are correctThe template instantiations for the new
computemethod overload (lines 563-596) are correctly implemented for bothdoubleandfloattypes. This ensures that the new functionality is available for both precision levels.
832-859: Template instantiations for new non-ghostcomputemethod are correctThe template instantiations for the new
computemethod overload for the non-ghost atom case (lines 832-859) are correctly implemented for bothdoubleandfloattypes. This ensures that the new functionality is available for both precision levels.
363-365: Validate dimensions ofspin_wrapped_TensorWhen creating
spin_wrapped_Tensor, ensure that its dimensions match the expected input for theforward_lowermethod. Mismatched dimensions could lead to runtime errors or incorrect computations.Verify that
spin_wrapped_Tensoris initialized with the correct shape:at::Tensor spin_wrapped_Tensor = - torch::from_blob(spin_wrapped.data(), {1, nall_real, 3}, options) + torch::from_blob(spin_wrapped.data(), {1, nall_real, spin_dimension}, options) .to(device);Replace
spin_dimensionwith the appropriate size based on howspindata is structured.To verify this, we can use the following script:
This script will help identify the correct dimension for the spin data used in the model.
source/api_cc/include/DeepPotPT.h (3)
77-90: The newcomputemethod overload appears well-integratedThe addition of the
computemethod overload withforce_magandspinparameters enhances the functionality to support spin models. The parameter types and their placement in the signature are consistent with existing conventions in the codebase.
132-148: Thecomputemethod overload with neighbor list correctly incorporates new parametersThe overloaded
computemethod now includesforce_mag,spin, and neighbor list parameters (nghost,lmp_list,ago). The method signature aligns with the existing design, and the inclusion of new parameters is handled appropriately.
304-314: Ensure consistent parameter types incomputewmethodIn this
computewoverload, all parameters are of typestd::vector<double>&, which maintains consistency and avoids unnecessary type conversions. This is good practice for ensuring numerical precision and performance.deepmd/pt/model/model/spin_model.py (4)
86-89: Ensure consistent usage of 'recv_num' when calling 'concat_switch_virtual'.In the calls to
self.concat_switch_virtualat lines 86 and 89, you have addedrecv_num=recv_num. Verify thatrecv_numis correctly passed and handled withinconcat_switch_virtual.
99-99: Pass 'recv_num' consistently to 'extend_nlist'.You are now passing
recv_numtoself.extend_nlist. Ensure thatrecv_numis properly utilized withinextend_nlistand that all call sites are updated accordingly.
561-561: Ensure 'comm_dict' is correctly passed to 'backbone_model.forward_common_lower'.Passing
comm_dicttoself.backbone_model.forward_common_loweris appropriate. Verify that the backbone model correctly handlescomm_dictand that all necessary keys are included.
688-688: Pass 'comm_dict' to 'forward_common_lower' in 'SpinEnergyModel'.Passing
comm_dicttoself.forward_common_lowerensures consistency with the updated method signatures. Confirm thatcomm_dictis correctly handled throughout the method chain.
source/api_cc/src/DeepPotPT.cc
Outdated
| // std::cout<<sendlist_part[0]<<std::endl; | ||
| // std::cout<<sendlist_part[1]<<std::endl; | ||
| // std::cout<<sendlist_part[2]<<std::endl; | ||
| // std::cout<<sendlist_part[3]<<std::endl; | ||
| // std::cout<<sendlist_part[4]<<std::endl; | ||
| // std::cout<<sendlist_part[5]<<std::endl; |
Check notice
Code scanning / CodeQL
Commented-out code
source/api_cc/src/DeepPotPT.cc
Outdated
| // for(int j = 0; j < lmp_list.sendnum[i]; j++) | ||
| // { | ||
| // std::cout<<spin_sendlist[i][j]<<" "; | ||
| // } | ||
| // std::cout<<std::endl; |
Check notice
Code scanning / CodeQL
Commented-out code
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Actionable comments posted: 2
🧹 Outside diff range and nitpick comments (1)
source/api_cc/src/DeepPotPT.cc (1)
Line range hint
315-955: Summary: New spin model support added, but refinements neededThe changes to
DeepPotPT.ccsuccessfully introduce support for spin models by addingforce_magandspinparameters to variouscomputeandcomputewmethod overloads. However, there are areas for improvement:
Incomplete spin model support: Virial calculations are consistently commented out across new methods, indicating partial implementation.
Code duplication: There's significant repetition across
computemethod overloads that could be reduced through further refactoring.Consistency: Ensure that all new methods maintain consistent error handling and parameter validation.
Consider a comprehensive refactoring to:
- Implement or remove commented virial calculations.
- Create a common core for
computemethods to reduce duplication.- Ensure consistent error handling and parameter validation across all new methods.
These improvements will enhance maintainability and completeness of the spin model support.
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📒 Files selected for processing (3)
- deepmd/pt/model/model/spin_model.py (4 hunks)
- source/api_cc/include/DeepPotPT.h (4 hunks)
- source/api_cc/src/DeepPotPT.cc (4 hunks)
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🔇 Additional comments (13)
source/api_cc/src/DeepPotPT.cc (3)
502-535: LGTM: Template instantiations for newcomputemethodThe template instantiations for the new
computemethod overload withforce_magparameter are correctly implemented for bothdoubleandfloattypes. This ensures type-specific compilations are available as needed.
840-875: LGTM: Newcomputewoverloads correctly implementedThe new
computewmethod overloads for bothdoubleandfloattypes are correctly implemented. They properly include the newforce_magandspinparameters and maintain the existing pattern of wrapping the correspondingcomputemethods within atranslate_errorlambda.
914-955: LGTM: Newcomputewoverloads with ghost atoms correctly implementedThe new
computewmethod overloads for bothdoubleandfloattypes, including ghost atom handling, are correctly implemented. They properly incorporate the newforce_magandspinparameters and maintain the existing pattern of wrapping the correspondingcomputemethods within atranslate_errorlambda.source/api_cc/include/DeepPotPT.h (6)
77-90: Documentation for newcomputemethod overload is still missingThe added overload of the
computemethod introducesforce_magandspinparameters but lacks accompanying documentation explaining their purpose and usage.
132-148: Documentation forcomputemethod overload with neighbor list is still missingThe new
computeoverload that includesforce_mag,spin, and neighbor list parameters lacks documentation. This information is crucial for users to understand how to utilize these parameters effectively.
304-314: Documentation for newcomputewmethod overload is still missingThe
computewmethod overload with additionalforce_magandspinparameters requires documentation to explain the functionality and usage of these new parameters.
315-327: Type inconsistency incomputewmethod parameters persistsThe
computewoverload starting at line 315 has a type mismatch whereeneris of typestd::vector<double>&, but other parameters likeforce,force_mag, andspinare of typestd::vector<float>&. This could lead to precision issues or unintended behavior.
328-355: Documentation forcomputewmethod overload with neighbor list is still missingThe
computewoverloads that incorporateforce_mag,spin, and neighbor list parameters lack necessary documentation. Providing detailed descriptions of these parameters will enhance code clarity and usability.
374-379: Type inconsistency incomputewmethod parameters persistsIn the
computewmethod starting at line 374, there's a type mismatch betweenstd::vector<double>& enerandstd::vector<float>&for other parameters likeforce,force_mag, andspin. Consistent parameter types are important to prevent precision loss and runtime errors.deepmd/pt/model/model/spin_model.py (4)
474-474: Include 'comm_dict' in the method documentation.As previously noted, please update the docstring of
forward_common_lowerto include thecomm_dictparameter and explain its purpose and expected usage.
496-496: LGTM!The addition of
comm_dictto the call ensures proper passing of communication data to the backbone model.
612-612: Include 'comm_dict' in the method documentation.As previously noted, please update the docstring of
forward_lowerto include thecomm_dictparameter and explain its purpose and expected usage.
623-623: LGTM!Passing
comm_dicttoself.forward_common_lowermaintains consistency in handling communication data across methods.
Signed-off-by: Duo <[email protected]>
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Actionable comments posted: 7
🧹 Outside diff range and nitpick comments (4)
source/api_cc/src/DeepPotPT.cc (2)
Line range hint
842-957: Consider template-based refactoring forcomputewmethodsThe new
computewoverloads correctly handleforce_magandspinparameters, but there's significant code duplication across allcomputewmethods.Consider using a template-based approach to reduce code duplication:
template <typename VALUETYPE, typename... Args> void DeepPotPT::computew(std::vector<double>& ener, std::vector<VALUETYPE>& force, std::vector<VALUETYPE>& force_mag, std::vector<VALUETYPE>& virial, std::vector<VALUETYPE>& atom_energy, std::vector<VALUETYPE>& atom_virial, Args&&... args) { translate_error([&] { compute(ener, force, force_mag, virial, atom_energy, atom_virial, std::forward<Args>(args)...); }); }This template can handle all variations of
computew, reducing the number of nearly identical method implementations.
Line range hint
315-957: Overall implementation of spin model support is consistent but has room for improvementThe changes successfully implement support for spin models across multiple method overloads, maintaining consistency with existing code structure and error handling. However, there are a few areas that could be improved:
The commented-out virial calculations for spin models indicate incomplete functionality. Consider implementing these calculations or adding clear TODO comments explaining the limitations and future plans.
There are several opportunities for refactoring to reduce code duplication, particularly in the
computeandcomputewmethods. Consider using templates or helper functions to consolidate common logic.Ensure that the new functionality is thoroughly tested, especially the interaction between
force_mag,spin, and other parameters.Overall, the implementation is solid but could benefit from some refinement to improve maintainability and completeness.
deepmd/pt/utils/spin.py (1)
37-37: Usetorch.floor_dividefor integer division for clarity.In line 37,
origin_recv_num = torch.div(recv_num, 2).to(torch.int)performs division followed by type casting. Usingtorch.floor_divide(recv_num, 2)makes it explicit that integer division is intended, improving code clarity.Apply the following diff:
- origin_recv_num = torch.div(recv_num, 2).to(torch.int) + origin_recv_num = torch.floor_divide(recv_num, 2)deepmd/pt/model/descriptor/repformers.py (1)
524-525: Specify data types and devices when creating tensorsWhen creating tensors with
torch.tensor, it's best practice to explicitly specify thedtypeanddeviceto ensure consistency across different environments:Apply the following changes to specify
dtypeanddevice:- torch.tensor(real_nloc), # pylint: disable=no-explicit-dtype,no-explicit-device - torch.tensor(real_nall - real_nloc), # pylint: disable=no-explicit-dtype,no-explicit-device + torch.tensor(real_nloc, dtype=torch.int64, device=env.DEVICE), + torch.tensor(real_nall - real_nloc, dtype=torch.int64, device=env.DEVICE),
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📒 Files selected for processing (4)
- deepmd/pt/model/descriptor/repformers.py (4 hunks)
- deepmd/pt/model/model/spin_model.py (6 hunks)
- deepmd/pt/utils/spin.py (1 hunks)
- source/api_cc/src/DeepPotPT.cc (4 hunks)
🧰 Additional context used
🔇 Additional comments (8)
source/api_cc/src/DeepPotPT.cc (2)
315-331: New parameters added to support spin modelsThe method signature has been updated to include
force_magandspinparameters, enhancing the functionality to support spin models. This change is consistent with the PR objectives.
661-674: Consistent implementation of spin model supportThis overload maintains consistency with the previous one, correctly handling
force_magandspinparameters for cases without ghost atoms.deepmd/pt/model/model/spin_model.py (4)
29-31: Importingconcat_switch_virtualenhances code reusabilityImporting
concat_switch_virtualfromdeepmd.pt.utils.spinreplaces the local implementation, promoting code reuse and maintainability.
450-450: Includingcomm_dictparameter enhances method flexibilityThe addition of the optional
comm_dictparameter toforward_common_lowerallows for passing additional communication data, enhancing the method's versatility without impacting existing functionality.Also applies to: 472-472
588-588: Extendingforward_lowerwithcomm_dictensures consistencyAdding
comm_dicttoSpinEnergyModel.forward_loweraligns it with the updatedSpinModelmethods, maintaining consistency across the models.Also applies to: 599-599
87-95: Verify consistency between old and newconcat_switch_virtualimplementationsReplacing the local
concat_switch_virtualmethod with the imported version may introduce differences if the implementations are not identical. Please verify that both functions behave the same to prevent any unintended side effects.Run the following script to compare the implementations:
deepmd/pt/model/descriptor/repformers.py (2)
48-50: Import ofconcat_switch_virtualis appropriateThe addition of
concat_switch_virtualis necessary for handling spin configurations and is correctly imported.
462-462: Variableng1correctly assignedThe assignment
ng1 = g1.shape[-1]accurately captures the last dimension ofg1, which is essential for subsequent tensor operations.
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Actionable comments posted: 6
🧹 Outside diff range and nitpick comments (5)
deepmd/tf/entrypoints/freeze.py (2)
126-127: LGTM! Consider grouping spin-related attributes.The addition of spin-related nodes "spin_attr/virtual_len" and "spin_attr/spin_norm" is consistent with the PR objectives to enhance LAMMPS support for spin models.
For improved readability, consider grouping all spin-related attributes together. You could move the existing "spin_attr/ntypes_spin" to be adjacent to the newly added spin attributes:
"spin_attr/ntypes_spin", "spin_attr/virtual_len", "spin_attr/spin_norm", "fitting_attr/dfparam", # ... rest of the attributes
263-264: LGTM! Consider grouping spin-related attributes for consistency.The addition of spin-related nodes "spin_attr/virtual_len" and "spin_attr/spin_norm" to the
optional_nodelist is consistent with the changes made in the_make_node_namesfunction and aligns with the PR objectives.For consistency with the suggested change in the
_make_node_namesfunction, consider grouping all spin-related attributes together in theoptional_nodelist:optional_node = [ "train_attr/min_nbor_dist", "fitting_attr/aparam_nall", "spin_attr/ntypes_spin", "spin_attr/virtual_len", "spin_attr/spin_norm", ]This grouping would improve readability and maintain consistency throughout the file.
deepmd/pt/model/descriptor/repformers.py (2)
490-491: Consider using explicit dtype and device for tensor creationWhen creating tensors for
real_nlocandreal_nall - real_nloc, it's better to specify the dtype and device explicitly for consistency and to avoid potential issues with dtype or device mismatches.Consider updating the tensor creation as follows:
- torch.tensor(real_nloc), - torch.tensor(real_nall - real_nloc), + torch.tensor(real_nloc, dtype=torch.int64, device=g1.device), + torch.tensor(real_nall - real_nloc, dtype=torch.int64, device=g1.device),This ensures that the new tensors have a consistent dtype and are on the same device as the input tensor
g1.
494-498: LGTM: Proper handling of spin configurationsThe addition of spin-specific logic after the
border_opcall is well-implemented. It correctly splits and recombines the real and virtual components for spin configurations using theconcat_switch_virtualfunction.For improved readability, consider adding a brief comment explaining the purpose of this block:
if has_spin: + # Recombine real and virtual components for spin configurations g1_real_ext, g1_virtual_ext = torch.split(g1_ext, [ng1, ng1], dim=2) g1_ext = concat_switch_virtual( g1_real_ext, g1_virtual_ext, real_nloc )This comment will help future readers quickly understand the purpose of this code block.
source/api_cc/src/DeepPotPT.cc (1)
395-401: Clarify the use ofhas_spintensor incomm_dictThe tensor
has_spinis hardcoded with a value of1. To enhance code clarity and maintainability, consider defining a constant or using a boolean flag to represent the presence of spin.Apply this diff for improved clarity:
-torch::Tensor has_spin = torch::tensor({1}, int32_option); +constexpr int HAS_SPIN = 1; +torch::Tensor has_spin = torch::tensor({HAS_SPIN}, int32_option);
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📒 Files selected for processing (7)
- deepmd/pt/model/descriptor/repformers.py (4 hunks)
- deepmd/pt/model/model/spin_model.py (6 hunks)
- deepmd/pt/utils/spin.py (1 hunks)
- deepmd/tf/entrypoints/freeze.py (2 hunks)
- source/api_cc/include/DeepPotPT.h (4 hunks)
- source/api_cc/src/DeepPotPT.cc (4 hunks)
- source/api_cc/src/DeepPotTF.cc (4 hunks)
🚧 Files skipped from review as they are similar to previous changes (1)
- deepmd/pt/utils/spin.py
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deepmd/pt/model/model/spin_model.py
448-448: Undefined name
Dict(F821)
586-586: Undefined name
Dict(F821)
🔇 Additional comments (18)
deepmd/tf/entrypoints/freeze.py (1)
Line range hint
1-385: Overall assessment: Changes are well-implemented and align with PR objectives.The modifications to
deepmd/tf/entrypoints/freeze.pysuccessfully integrate support for spin models in the LAMMPS freezing process. The changes are localized, maintain the existing structure of the code, and are consistent across functions. The minor suggestions for grouping spin-related attributes would further enhance code readability and consistency.deepmd/pt/model/descriptor/repformers.py (1)
31-33: LGTM: New import for spin-related functionalityThe addition of
concat_switch_virtualimport fromdeepmd.pt.utils.spinis appropriate for the new spin-handling functionality introduced in this file.deepmd/pt/model/model/spin_model.py (6)
18-20: LGTM: Improved code reuse with utility function.The addition of
concat_switch_virtualfromdeepmd.pt.utils.spinis a good refactoring step. It promotes code reuse and maintainability by utilizing a common utility function instead of a class-specific method.
448-448: LGTM: New parameter for additional communication data.The addition of the
comm_dictparameter allows for passing additional communication data, which can enhance the flexibility and functionality of the model.🧰 Tools
🪛 Ruff
448-448: Undefined name
Dict(F821)
470-472: LGTM: Proper usage of new parameters.The
comm_dictis correctly passed to the backbone model, and the addition ofextra_nlist_sortparameter provides flexibility for neighbor list sorting optimization. These changes enhance the model's functionality and performance tuning capabilities.
586-586: LGTM: Consistent implementation of new parameter.The addition of the
comm_dictparameter in theforward_lowermethod ofSpinEnergyModelis consistent with the changes made in theSpinModelclass. This ensures that the new functionality is properly propagated through the class hierarchy.🧰 Tools
🪛 Ruff
586-586: Undefined name
Dict(F821)
586-586: ImportDictfrom typing module.The
Dicttype is used but not imported. This issue was previously mentioned for theSpinModelclass. Ensure that the following import is added at the beginning of the file to resolve both occurrences:from typing import Dict🧰 Tools
🪛 Ruff
586-586: Undefined name
Dict(F821)
597-599: LGTM: Proper usage of new parameters and optimization.The
comm_dictis correctly passed to theforward_common_lowermethod, and theextra_nlist_sortparameter is set based on the backbone model's requirements. This ensures consistency with theSpinModelclass and allows for proper optimization of neighbor list sorting.source/api_cc/include/DeepPotPT.h (4)
77-90: Extension ofcomputemethod to support spin modelsThe addition of
force_magandspinparameters to thecomputemethod overload enhances functionality, enabling support for spin models in your simulations.
132-148: Updatedcomputemethod overload with neighbor list and spin supportIncorporating
force_magandspinparameters alongside neighbor list data in thecomputemethod overload is appropriate for handling spin interactions in conjunction with neighbor lists.
304-327: Enhancement ofcomputewmethods to include spin and force magnitudeIntroducing
force_magandspinparameters in thecomputewmethod overloads expands the computational capabilities to accurately model spin-dependent interactions.
Line range hint
356-379: Addition ofcomputewoverloads with neighbor list, spin, and force magnitudeThe new
computewmethod overloads that include neighbor list parameters along withforce_magandspinare well-suited for efficient computation of spin models with neighbor interactions.source/api_cc/src/DeepPotPT.cc (5)
841-876: Newcomputewoverloads for spin models are properly implementedThe added
computewmethods now supportspinandforce_magparameters, enhancing the functionality to handle spin configurations. The implementation appears correct and consistent with the existing codebase.
915-956: Extendedcomputewmethods support ghost atoms with spinThe new
computewoverloads accommodatenghostandInputNlistparameters alongsidespinandforce_mag. This extension correctly integrates ghost atom support in spin model computations.
362-364: 🛠️ Refactor suggestionOptimize
spintensor creation to avoid unnecessary copyingCurrently,
spinis copied intospin_wrappedbefore tensor creation. To improve performance and reduce memory usage, consider usingspindirectly when creatingspin_wrapped_Tensor.Apply this diff to eliminate the redundant copy:
-std::vector<VALUETYPE> spin_wrapped = spin; -at::Tensor spin_wrapped_Tensor = - torch::from_blob(spin_wrapped.data(), {1, nall_real, 3}, options) +at::Tensor spin_wrapped_Tensor = + torch::from_blob(const_cast<VALUETYPE*>(spin.data()), {1, nall_real, 3}, options) .to(device);Likely invalid or redundant comment.
659-799: Ensure proper integration of newcomputeoverload for spin modelsThe new
computemethod overload handlesspinandforce_magparameters for calculations without neighbor lists. Verify that this method integrates seamlessly with other components of the system and that all necessary calls are updated.Run the following script to find and review usages of the new
computemethod:#!/bin/bash # Description: Locate all calls to DeepPotPT::compute with the new signature # Search for the new compute method signature in the codebase ast-grep --pattern 'DeepPotPT::compute($_, $_, $_, $_, $_, $_, $_, $_, $_, $_, $_, $_)'This will help ensure that the new overload is correctly utilized wherever required.
313-537: Verify updates tocomputemethod usages across the codebaseThe new overload of the
computemethod includes additional parametersforce_magandspin. Please ensure that all calls toDeepPotPT::computeare reviewed and updated as necessary to match the new method signature where applicable.Run the following script to locate all usages of the
computemethod:This will help identify any existing calls that may need adjustments due to the new parameters.
✅ Verification successful
All usages of
DeepPotPT::computeare up to date with the new method signature.🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Search for all calls to DeepPotPT::compute and check their argument lists # Find all files potentially containing calls to DeepPotPT::compute fd -e cpp -e cc -e cxx -e h -e hh | xargs rg 'DeepPotPT::compute' # Use ast-grep to match function calls to DeepPotPT::compute with various signatures ast-grep --pattern 'DeepPotPT::compute($_, $$$)'Length of output: 294
Script:
#!/bin/bash # Description: Search for all calls to DeepPotPT::compute and check their argument lists # Find all files potentially containing calls to DeepPotPT::compute fd -e cpp -e cc -e cxx -e h -e hh | xargs rg 'DeepPotPT::compute' # Use ast-grep to match function calls to DeepPotPT::compute with the new parameters ast-grep --pattern 'DeepPotPT::compute($_, $_, $_, $_, $_, $_, $_, $_, $_, $_, $_, $_)'Length of output: 2083
source/api_cc/src/DeepPotTF.cc (1)
1199-1237: Implementation of spin-supportingcomputewmethods looks goodThe added
computewmethods to support spin functionality are well-implemented and align with the existing code structure.
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Actionable comments posted: 7
🧹 Outside diff range and nitpick comments (2)
deepmd/tf/entrypoints/freeze.py (2)
126-127: LGTM. Consider adding a comment for clarity.The addition of "spin_attr/virtual_len" and "spin_attr/spin_norm" nodes for the "ener" model type is consistent with the PR objectives of enhancing LAMMPS support for spin models. These nodes likely represent attributes related to spin configurations in the energy model.
Consider adding a brief comment explaining the purpose of these new spin-related nodes for better code documentation.
263-264: LGTM. Consider adding "fitting_attr/aparam_nall" for consistency.The addition of "spin_attr/virtual_len" and "spin_attr/spin_norm" to the
optional_nodelist is consistent with the changes in the_make_node_namesfunction. This change allows for backward compatibility with older checkpoints that may not have these spin-related attributes.For consistency, consider also adding "fitting_attr/aparam_nall" to the
optional_nodelist, as it was added to the "ener" model type nodes in the_make_node_namesfunction.
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📒 Files selected for processing (7)
- deepmd/pt/model/descriptor/repformers.py (4 hunks)
- deepmd/pt/model/model/spin_model.py (6 hunks)
- deepmd/pt/utils/spin.py (1 hunks)
- deepmd/tf/entrypoints/freeze.py (2 hunks)
- source/api_cc/include/DeepPotPT.h (4 hunks)
- source/api_cc/src/DeepPotPT.cc (4 hunks)
- source/api_cc/src/DeepPotTF.cc (4 hunks)
🚧 Files skipped from review as they are similar to previous changes (2)
- deepmd/pt/model/descriptor/repformers.py
- deepmd/pt/utils/spin.py
🧰 Additional context used
🪛 Ruff
deepmd/pt/model/model/spin_model.py
448-448: Undefined name
Dict(F821)
586-586: Undefined name
Dict(F821)
🪛 GitHub Check: CodeQL
source/api_cc/src/DeepPotPT.cc
[notice] 355-355: Unused local variable
Variable nloc is not used.
[notice] 463-467: Commented-out code
This comment appears to contain commented-out code.
[notice] 496-496: Commented-out code
This comment appears to contain commented-out code.
[notice] 688-688: Unused local variable
Variable nframes is not used.
[notice] 749-753: Commented-out code
This comment appears to contain commented-out code.
[notice] 755-755: Commented-out code
This comment appears to contain commented-out code.source/api_cc/src/DeepPotTF.cc
[notice] 893-893: Unused local variable
Variable ret is not used.
[notice] 905-905: Unused local variable
Variable ret is not used.
🔇 Additional comments (14)
deepmd/tf/entrypoints/freeze.py (2)
130-130: LGTM. Please clarify the purpose of the new node.The addition of the "fitting_attr/aparam_nall" node for the "ener" model type is consistent with the structure of the function. However, the purpose of this new node is not immediately clear from the context.
Could you please provide a brief explanation of the purpose and significance of the "fitting_attr/aparam_nall" node in the energy model? This will help improve code documentation and understanding for future maintainers.
Line range hint
1-391: Overall, the changes look good and align with the PR objectives.The modifications to
freeze.pyenhance LAMMPS support for spin models by adding new nodes for spin attributes and fitting parameters. The changes are well-integrated into the existing code structure and maintain backward compatibility. Minor suggestions for improvement have been made, including adding comments for clarity and ensuring consistency in the optional node list.deepmd/pt/model/model/spin_model.py (3)
18-20: Improved code organization with utility function.The addition of
concat_switch_virtualfrom a separate utility module enhances code organization and promotes reusability. This change is a positive step towards better modularization of the codebase.
470-472: Correct propagation of new parameters to backbone model.The new
comm_dictandextra_nlist_sortparameters are correctly passed to thebackbone_model.forward_common_lowermethod, ensuring consistent behavior throughout the model hierarchy.
597-599: Proper handling of new parameters inSpinEnergyModel.forward_lower.The
comm_dictparameter is correctly passed toself.forward_common_lower, maintaining consistency with the parent class. The dynamic setting ofextra_nlist_sortbased on the backbone model's requirements is a good practice, ensuring flexibility and correct behavior across different model configurations.source/api_cc/src/DeepPotPT.cc (1)
362-364: 🛠️ Refactor suggestionPotential optimization for spin tensor creation
The creation of
spin_wrapped_Tensorcould be optimized by directly using thespinvector instead of creating an intermediatespin_wrappedvector.Consider refactoring the tensor creation as follows:
-std::vector<VALUETYPE> spin_wrapped = spin; -at::Tensor spin_wrapped_Tensor = - torch::from_blob(spin_wrapped.data(), {1, nall_real, 3}, options) +at::Tensor spin_wrapped_Tensor = + torch::from_blob(const_cast<VALUETYPE*>(spin.data()), {1, nall_real, 3}, options) .to(device);This change reduces memory usage and potentially improves performance by avoiding an unnecessary copy.
Likely invalid or redundant comment.
source/api_cc/include/DeepPotPT.h (5)
77-90: Changes look good in the newcomputemethod overloadThe added overload of the
computemethod withforce_magandspinparameters is correctly defined and consistent with the existing code structure.
132-148: Newcomputemethod overload with neighbor list parameters is appropriateThe additional overload of the
computemethod that includesforce_mag,spin, and neighbor list parameters is well-defined and integrates properly with the class.
304-314:computewmethod overload withdoubletypes is consistentThe new overload of the
computewmethod incorporatingforce_magandspinparameters withdoubleprecision types aligns with the existing method signatures and ensures type consistency.
315-327: Ensure type consistency incomputewmethod parametersIn this overload of the
computewmethod,eneris of typestd::vector<double>&, while other parameters likeforce,force_mag,virial, andspinarestd::vector<float>&. Mixingdoubleandfloattypes can lead to precision loss and potential issues due to implicit type conversions.
328-355: Additionalcomputewoverload with neighbor list parameters is properly definedThe new overload of the
computewmethod that includes neighbor list inputs is correctly implemented and maintains consistency with the class's interface.source/api_cc/src/DeepPotTF.cc (3)
514-519: Functionget_vectorimplementation is correctThe
get_vectormethod properly wrapssession_get_vectorand correctly passes all necessary parameters. The implementation aligns with the expected functionality.
831-1024: Spin support is integrated effectivelyThe added
computemethod for spin support extends the functionality to handle spin-related computations. The code carefully manages spin states and integrates with the existing data structures and logic without introducing inconsistencies.🧰 Tools
🪛 GitHub Check: CodeQL
[notice] 893-893: Unused local variable
Variable ret is not used.
[notice] 905-905: Unused local variable
Variable ret is not used.
934-948: Optimized assignment placement in loopsThe assignments to
datom_energy_[ii]anddatom_virial_[ii]are correctly placed outside the inner loop overdd. This optimization prevents redundant assignments and enhances performance.
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Actionable comments posted: 21
🧹 Outside diff range and nitpick comments (9)
source/api_cc/include/DeepPotPT.h (2)
77-117: Newcomputemethod overload for spin calculations looks good, but needs minor documentation improvement.The new
computemethod overload for handling spin calculations is well-structured and consistent with the existing method signatures. However, the documentation could be slightly improved for clarity.Consider updating the documentation to clarify the units and expected range of values for the
spinparameter. For example:- * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should - *be of size nframes x natoms x 3. + * @param[in] spin The spins of atoms. Each spin is a 3D vector, [0, 0, 0] if no spin. + * The array should be of size nframes x natoms x 3. Units: [TODO: specify units].Replace [TODO: specify units] with the appropriate units for spin (e.g., ħ/2 for electron spin).
Line range hint
413-436: Newcomputewmethod overloads with neighbor list for spin calculations are good, but have type inconsistencies.The new
computewmethod overloads for spin calculations with neighbor list handling are well-structured, but there are type inconsistencies that should be addressed.Similar to the previous comment, there are type mismatches between
doubleandfloatin these method overloads. Consider updating the types to be consistent:void computew(std::vector<double>& ener, - std::vector<float>& force, - std::vector<float>& force_mag, - std::vector<float>& virial, - std::vector<float>& atom_energy, - std::vector<float>& atom_virial, - const std::vector<float>& coord, - const std::vector<float>& spin, + std::vector<double>& force, + std::vector<double>& force_mag, + std::vector<double>& virial, + std::vector<double>& atom_energy, + std::vector<double>& atom_virial, + const std::vector<double>& coord, + const std::vector<double>& spin, const std::vector<int>& atype, - const std::vector<float>& box, + const std::vector<double>& box, const int nghost, const InputNlist& inlist, const int& ago, - const std::vector<float>& fparam, - const std::vector<float>& aparam, + const std::vector<double>& fparam, + const std::vector<double>& aparam, const bool atomic);If you intend to keep the mixed types, please add a comment explaining the rationale behind this design decision.
source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc (1)
23-31: Consider using consistent formatting for vector initializationFor better readability and maintainability, align the vector initialization to follow a consistent style. This can make the code cleaner and easier to modify in the future.
Apply this diff to adjust the formatting:
std::vector<VALUETYPE> coord = { - 12.83, 2.56, 2.18, 12.09, 2.87, 2.74, - 00.25, 3.32, 1.68, 3.36, 3.00, 1.81, - 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + 12.83, 2.56, 2.18, + 12.09, 2.87, 2.74, + 0.25, 3.32, 1.68, + 3.36, 3.00, 1.81, + 3.51, 2.51, 2.60, + 4.27, 3.22, 1.56};source/lmp/pair_deepmd.cpp (4)
582-586: Simplify code by eliminating unnecessary constant referencesThe variables
dcoord_constanddspin_constare constant references todcoordanddspin:const vector<double> &dcoord_const = dcoord; const vector<double> &dspin_const = dspin; deep_pot.compute(dener, dforce, dvirial, dcoord_const, dspin_const, dtype, dbox, nghost, lmp_list, ago, fparam, daparam);Since
dcoordanddspinare not modified within this scope, you can pass them directly as arguments without creating new references. This reduces code redundancy.Apply this change:
-const vector<double> &dcoord_const = dcoord; -const vector<double> &dspin_const = dspin; -deep_pot.compute(dener, dforce, dvirial, dcoord_const, dspin_const, dtype, dbox, nghost, lmp_list, ago, fparam, daparam); +deep_pot.compute(dener, dforce, dvirial, dcoord, dspin, dtype, dbox, nghost, lmp_list, ago, fparam, daparam);
904-907: Simplify code by eliminating unnecessary constant referencesSimilar to a previous comment, in the serial computation branch, you can eliminate unnecessary constant references:
const vector<double> &dcoord_const = dcoord; const vector<double> &dspin_const = dspin; deep_pot.compute(dener, dforce, dforce_mag, dvirial, dcoord_const, dspin_const, dtype, dbox);Apply this change:
-const vector<double> &dcoord_const = dcoord; -const vector<double> &dspin_const = dspin; -deep_pot.compute(dener, dforce, dforce_mag, dvirial, dcoord_const, dspin_const, dtype, dbox); +deep_pot.compute(dener, dforce, dforce_mag, dvirial, dcoord, dspin, dtype, dbox);
848-848: Implement support for spin atomic forcesThe comment indicates missing functionality:
// need support for spin atomic force.To ensure that spin atomic forces are correctly handled, consider implementing the necessary computations in this section.
Would you like assistance in developing this feature or opening a new GitHub issue to track this task?
Line range hint
1416-1464: Refactor duplicated code in communication functionsThe
pack_reverse_commandunpack_reverse_commfunctions contain duplicated code for handlingatom->sp_flag. Refactoring can improve readability and maintainability.Apply the following changes to streamline the code:
// In pack_reverse_comm int m = 0; for (i = first; i < last; i++) { for (int dd = 0; dd < numb_models; ++dd) { buf[m++] = all_force[dd][3 * i + 0]; buf[m++] = all_force[dd][3 * i + 1]; buf[m++] = all_force[dd][3 * i + 2]; + if (atom->sp_flag) { + buf[m++] = all_force_mag[dd][3 * i + 0]; + buf[m++] = all_force_mag[dd][3 * i + 1]; + buf[m++] = all_force_mag[dd][3 * i + 2]; + } } } // In unpack_reverse_comm int m = 0; for (i = 0; i < n; i++) { j = list[i]; for (int dd = 0; dd < numb_models; ++dd) { all_force[dd][3 * j + 0] += buf[m++]; all_force[dd][3 * j + 1] += buf[m++]; all_force[dd][3 * j + 2] += buf[m++]; + if (atom->sp_flag) { + all_force_mag[dd][3 * j + 0] += buf[m++]; + all_force_mag[dd][3 * j + 1] += buf[m++]; + all_force_mag[dd][3 * j + 2] += buf[m++]; + } } }This reduces code duplication by combining the common parts and conditionally adding spin-related data.
source/api_cc/include/DeepPot.h (2)
Line range hint
22-36: Pass primitive types by value instead of by const referenceIn the method declarations, parameters of type
intare passed asconst int&, such asconst int& gpu_rankandconst int& ago. Passing primitive types likeintby const reference can be less efficient than passing them by value due to the overhead of indirection. Consider changing these parameters to be passed by value instead.Also applies to: 130-130, 247-247, 570-570, 787-787, 1107-1107, 1120-1120
1180-1182: Usestd::size_tfor size-related variablesThe member variable
numb_modelsis declared asunsigned. It's recommended to usestd::size_tfor variables representing sizes or counts to ensure portability and avoid potential issues with type sizes on different platforms.
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📒 Files selected for processing (10)
- source/api_c/include/c_api.h (13 hunks)
- source/api_c/include/deepmd.hpp (9 hunks)
- source/api_c/src/c_api.cc (15 hunks)
- source/api_cc/include/DeepPot.h (8 hunks)
- source/api_cc/include/DeepPotPT.h (4 hunks)
- source/api_cc/include/DeepPotTF.h (5 hunks)
- source/api_cc/src/DeepPot.cc (6 hunks)
- source/api_cc/src/DeepPotTF.cc (6 hunks)
- source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc (1 hunks)
- source/lmp/pair_deepmd.cpp (15 hunks)
🧰 Additional context used
🔇 Additional comments (31)
source/api_cc/include/DeepPotPT.h (2)
159-205: Newcomputemethod overload with neighbor list for spin calculations is well-implemented.The new
computemethod overload that includes neighbor list handling for spin calculations is consistent with the existing method signatures and properly documented.
385-412: Newcomputewmethod overload with neighbor list is well-implemented.The new
computewmethod overload that includes neighbor list handling is consistent with the existing method signatures and properly structured.source/api_cc/src/DeepPotTF.cc (1)
514-519:⚠️ Potential issueAdd error handling to
get_vectormethodThe
get_vectormethod callssession_get_vectorwithout handling potential exceptions. Ifsession_get_vectorfails, it might throw an exception that could propagate unexpectedly. It's advisable to handle exceptions to ensure the method's reliability.Apply this diff to add exception handling:
template <class VT> void DeepPotTF::get_vector(std::vector<VT>& vec, const std::string& name) const { + try { session_get_vector<VT>(vec, session, name); + } catch (const std::exception& e) { + throw deepmd::deepmd_exception("Failed to get vector '" + name + "': " + e.what()); + } }Likely invalid or redundant comment.
source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc (3)
134-138: Validate the correctness of the test assertionsThe current test uses a tolerance
EPSILONto compare computed values with expected results. Given the previous comment about an unclear bug affecting precision (lines 16-18), please ensure that the tolerance is appropriate and that the test reliably verifies the correctness of the computation.Consider running additional checks or adjusting the EPSILON value if necessary to ensure the test's robustness.
110-110: Ensure all necessary types are included inValueTypesIn the
TYPED_TEST_SUITE, theValueTypestype list should include all relevant numeric types intended for testing. Verify thatValueTypesis defined and contains the types you wish to test, such asfloatanddouble.If
ValueTypesis not already defined, you can define it as follows:using ValueTypes = ::testing::Types<float, double>;Ensure this is included in your test suite to cover all necessary cases.
145-183: LGTM!The second test case
cpu_build_nlist_atomiccorrectly extends the first test by verifying atomic energies. The implementation aligns with the intended functionality.source/api_cc/include/DeepPotTF.h (4)
399-399: The previous comment about including parameter names in thecum_sumfunction declaration is still valid.
408-409: The previous comment about adding documentation for theget_vectortemplate method is still valid.
418-419: The previous comment about the commented-out code in lines 418-419 is still valid.
425-425: The previous comment about the commented-out code in line 425 is still valid.source/lmp/pair_deepmd.cpp (1)
1258-1263: Verify correctness ofcomm_reversebuffer size calculationThe buffer size
comm_reverseis adjusted based on theatom->sp_flag:// comm_reverse = numb_models * 3; if (atom->sp_flag) { comm_reverse = numb_models * 3 * 2; } else { comm_reverse = numb_models * 3; }Ensure that the multiplication by 2 accurately accounts for the additional spin-related data (
all_force_mag) being communicated. Double-check that this calculation matches the data packed and unpacked inpack_reverse_commandunpack_reverse_commto prevent buffer overflows or data corruption.To confirm, you can review the data sizes in the communication functions.
source/api_cc/include/DeepPot.h (1)
91-147: Well-documented addition of spin-related functionalityThe newly added methods that include
force_magandspinparameters are thoroughly documented, and the parameter ordering is consistent across overloads. This enhances the clarity and usability of the API.Also applies to: 207-270, 437-484, 534-588, 637-689, 746-807, 1080-1120, 1162-1206
source/api_cc/src/DeepPot.cc (6)
137-155: Addition of overloadedcomputemethod with spin supportThe new overloaded
computemethod correctly introduces spin support by addingdforce_mag_anddspin_parameters. The implementation aligns with existing coding patterns and extends functionality appropriately.
157-172: Overloadedcomputemethod for vector energies with spinThe addition of this overloaded
computemethod to handle vectors of energies with spin parameters is implemented correctly and consistently with the codebase.
476-564: Addition of overloadedcomputemethods with atom-level outputs and spin supportThese overloaded
computemethods appropriately includedforce_mag_,dspin_, and atom-level outputsdatom_energy_,datom_virial_to support spin calculations. The implementation is consistent with the existing design.
658-766: Redundant code in overloadedcomputemethodsMultiple overloaded
computemethods are added to support spin, but they introduce redundancy in the codebase. Although previous comments addressed code duplication, the issue persists. Consider refactoring these methods to reduce duplication by extracting common logic into helper functions or utilizing default parameters.
1124-1182: Proper initialization ofall_force_magThe vector
all_force_magis now correctly resized to matchnumb_modelsbefore use, addressing the previous concern about uninitialized vectors. This ensures safe memory operations and prevents potential runtime errors.
1243-1310: Refactoring opportunity inDeepPotModelDevi::computemethodsThe newly added
computemethods supporting spin and atom-level outputs contain similar code structures that could benefit from refactoring. Consider extracting shared code into private helper functions to adhere to the DRY principle and enhance maintainability.source/api_c/include/c_api.h (13)
13-15: API Version Updated to 23The API version has been correctly incremented to 23, reflecting the changes introduced with spin support.
164-201: New FunctionDP_DeepPotComputeSPAdded SuccessfullyThe function
DP_DeepPotComputeSPis properly documented, and the parameter list aligns with the documentation. This addition extends the API to handle spin inputs effectively.
233-270: New FunctionDP_DeepPotComputefSPImplemented CorrectlyThe float version of the spin computation function,
DP_DeepPotComputefSP, is added with appropriate documentation. Parameter names and types are consistent with the double version.
309-323: Missing Documentation forDP_DeepPotComputeNListSPThe function
DP_DeepPotComputeNListSPlacks a documentation block explaining its purpose, parameters, and usage. To maintain consistency and aid users, please add detailed documentation above the function declaration.
363-378: Add Documentation forDP_DeepPotComputeNListfSPSimilar to the double version, the float version
DP_DeepPotComputeNListfSPis missing its documentation block. Please provide comprehensive comments to describe the function's behavior and parameters.
418-462: FunctionDP_DeepPotCompute2SPAdded with Proper DocumentationThe multi-frame spin computation function
DP_DeepPotCompute2SPis correctly implemented, and the documentation thoroughly describes its usage. Parameters are consistently named and well-documented.
502-546: FunctionDP_DeepPotComputef2SPImplemented CorrectlyThe float version
DP_DeepPotComputef2SPmirrors the double version with accurate documentation and consistent parameter naming. The function enhances spin support for multiple frames.
593-611: Add Documentation forDP_DeepPotComputeNList2SPThe function
DP_DeepPotComputeNList2SPis missing a documentation block. Providing detailed comments will help users understand its purpose and how to use it properly.
658-676: Provide Documentation forDP_DeepPotComputeNListf2SPThe function
DP_DeepPotComputeNListf2SPlacks documentation. Please include comprehensive comments to maintain consistency and assist users.
973-988: Add Documentation forDP_DeepPotModelDeviComputeNListSPThe function
DP_DeepPotModelDeviComputeNListSPdoes not have a documentation block. Adding one will improve understandability and maintain consistency across the API.
1026-1041: DocumentDP_DeepPotModelDeviComputeNListfSPPlease provide a documentation block for the function
DP_DeepPotModelDeviComputeNListfSPto explain its usage and parameters.
1088-1106: IncludeexternKeyword in Function DeclarationThe function
DP_DeepPotModelDeviComputeNList2SPlacks theexternkeyword, which is used in other function declarations. This inconsistency might lead to linkage issues.
1153-1171: AddexternKeyword toDP_DeepPotModelDeviComputeNListf2SPThe function
DP_DeepPotModelDeviComputeNListf2SPis missing theexternkeyword. Including it will ensure consistency and prevent potential linkage problems.
Signed-off-by: Duo <[email protected]>
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Actionable comments posted: 3
🧹 Outside diff range and nitpick comments (1)
source/api_cc/src/DeepPotPT.cc (1)
Line range hint
839-954: Reduce duplication in computew methods using templatesThe computew methods contain significant duplication in their error handling wrappers.
Consider using a template function to reduce duplication:
template <typename VALUETYPE, typename ENERGYVTYPE> void DeepPotPT::computew_impl( ENERGYVTYPE& ener, std::vector<VALUETYPE>& force, std::vector<VALUETYPE>& force_mag, std::vector<VALUETYPE>& virial, std::vector<VALUETYPE>& atom_energy, std::vector<VALUETYPE>& atom_virial, const std::vector<VALUETYPE>& coord, const std::vector<VALUETYPE>& spin, const std::vector<int>& atype, const std::vector<VALUETYPE>& box, const std::vector<VALUETYPE>& fparam, const std::vector<VALUETYPE>& aparam, const bool atomic, const std::optional<InputNlist>& inlist = std::nullopt, const std::optional<int>& nghost = std::nullopt, const std::optional<int>& ago = std::nullopt) { translate_error([&] { if (inlist) { compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, spin, atype, box, *nghost, *inlist, *ago, fparam, aparam, atomic); } else { compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, spin, atype, box, fparam, aparam, atomic); } }); }This would allow you to replace all the computew overloads with calls to this template function.
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📒 Files selected for processing (2)
- deepmd/pt/model/descriptor/repformers.py (4 hunks)
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🚧 Files skipped from review as they are similar to previous changes (1)
- deepmd/pt/model/descriptor/repformers.py
🔇 Additional comments (1)
source/api_cc/src/DeepPotPT.cc (1)
359-362: 🛠️ Refactor suggestionOptimize spin tensor creation
The creation of
spin_wrapped_Tensorcould be optimized by directly using thespinvector data instead of creating an intermediate copy.Apply this diff to optimize memory usage:
-std::vector<VALUETYPE> spin_wrapped = spin; -at::Tensor spin_wrapped_Tensor = - torch::from_blob(spin_wrapped.data(), {1, nall_real, 3}, options) +at::Tensor spin_wrapped_Tensor = + torch::from_blob(const_cast<VALUETYPE*>(spin.data()), {1, nall_real, 3}, options) .to(device);Likely invalid or redundant comment.
| if (do_message_passing == 1 && nghost == 0) { | ||
| // for the situation that no ghost atoms (e.g. serial nopbc) | ||
| // set the mapping arange(nloc) is enough | ||
| auto option = torch::TensorOptions().device(device).dtype(torch::kInt64); | ||
| mapping_tensor = at::arange(nloc_real, option).unsqueeze(0); | ||
| } | ||
| } | ||
| at::Tensor firstneigh = createNlistTensor(nlist_data.jlist); | ||
| firstneigh_tensor = firstneigh.to(torch::kInt64).to(device); | ||
| bool do_atom_virial_tensor = atomic; | ||
| c10::optional<torch::Tensor> fparam_tensor; | ||
| if (!fparam.empty()) { | ||
| fparam_tensor = | ||
| torch::from_blob(const_cast<VALUETYPE*>(fparam.data()), | ||
| {1, static_cast<std::int64_t>(fparam.size())}, options) | ||
| .to(device); | ||
| } | ||
| c10::optional<torch::Tensor> aparam_tensor; | ||
| if (!aparam_.empty()) { | ||
| aparam_tensor = | ||
| torch::from_blob( | ||
| const_cast<VALUETYPE*>(aparam_.data()), | ||
| {1, lmp_list.inum, | ||
| static_cast<std::int64_t>(aparam_.size()) / lmp_list.inum}, | ||
| options) | ||
| .to(device); | ||
| } | ||
| c10::Dict<c10::IValue, c10::IValue> outputs = | ||
| (do_message_passing == 1 && nghost > 0) | ||
| ? module | ||
| .run_method("forward_lower", coord_wrapped_Tensor, atype_Tensor, | ||
| spin_wrapped_Tensor, firstneigh_tensor, | ||
| mapping_tensor, fparam_tensor, aparam_tensor, | ||
| do_atom_virial_tensor, comm_dict) | ||
| .toGenericDict() | ||
| : module | ||
| .run_method("forward_lower", coord_wrapped_Tensor, atype_Tensor, | ||
| spin_wrapped_Tensor, firstneigh_tensor, | ||
| mapping_tensor, fparam_tensor, aparam_tensor, | ||
| do_atom_virial_tensor) | ||
| .toGenericDict(); | ||
| c10::IValue energy_ = outputs.at("energy"); | ||
| c10::IValue force_ = outputs.at("extended_force"); | ||
| c10::IValue force_mag_ = outputs.at("extended_force_mag"); | ||
| // spin model not suported yet | ||
| // c10::IValue virial_ = outputs.at("virial"); | ||
| torch::Tensor flat_energy_ = energy_.toTensor().view({-1}); | ||
| torch::Tensor cpu_energy_ = flat_energy_.to(torch::kCPU); | ||
| ener.assign(cpu_energy_.data_ptr<ENERGYTYPE>(), | ||
| cpu_energy_.data_ptr<ENERGYTYPE>() + cpu_energy_.numel()); | ||
| torch::Tensor flat_force_ = force_.toTensor().view({-1}).to(floatType); | ||
| torch::Tensor cpu_force_ = flat_force_.to(torch::kCPU); | ||
| dforce.assign(cpu_force_.data_ptr<VALUETYPE>(), | ||
| cpu_force_.data_ptr<VALUETYPE>() + cpu_force_.numel()); | ||
| torch::Tensor flat_force_mag_ = | ||
| force_mag_.toTensor().view({-1}).to(floatType); | ||
| torch::Tensor cpu_force_mag_ = flat_force_mag_.to(torch::kCPU); | ||
| dforce_mag.assign( | ||
| cpu_force_mag_.data_ptr<VALUETYPE>(), | ||
| cpu_force_mag_.data_ptr<VALUETYPE>() + cpu_force_mag_.numel()); | ||
| // spin model not suported yet | ||
| // torch::Tensor flat_virial_ = virial_.toTensor().view({-1}).to(floatType); | ||
| // torch::Tensor cpu_virial_ = flat_virial_.to(torch::kCPU); | ||
| // virial.assign(cpu_virial_.data_ptr<VALUETYPE>(), | ||
| // cpu_virial_.data_ptr<VALUETYPE>() + cpu_virial_.numel()); | ||
|
|
||
| // bkw map | ||
| force.resize(static_cast<size_t>(nframes) * fwd_map.size() * 3); | ||
| force_mag.resize(static_cast<size_t>(nframes) * fwd_map.size() * 3); | ||
| select_map<VALUETYPE>(force, dforce, bkw_map, 3, nframes, fwd_map.size(), | ||
| nall_real); | ||
| select_map<VALUETYPE>(force_mag, dforce_mag, bkw_map, 3, nframes, | ||
| fwd_map.size(), nall_real); | ||
| if (atomic) { | ||
| // spin model not suported yet | ||
| // c10::IValue atom_virial_ = outputs.at("extended_virial"); | ||
| c10::IValue atom_energy_ = outputs.at("atom_energy"); | ||
| torch::Tensor flat_atom_energy_ = | ||
| atom_energy_.toTensor().view({-1}).to(floatType); | ||
| torch::Tensor cpu_atom_energy_ = flat_atom_energy_.to(torch::kCPU); | ||
| datom_energy.resize(nall_real, | ||
| 0.0); // resize to nall to be consistenet with TF. | ||
| datom_energy.assign( | ||
| cpu_atom_energy_.data_ptr<VALUETYPE>(), | ||
| cpu_atom_energy_.data_ptr<VALUETYPE>() + cpu_atom_energy_.numel()); | ||
| // spin model not suported yet | ||
| // torch::Tensor flat_atom_virial_ = | ||
| // atom_virial_.toTensor().view({-1}).to(floatType); | ||
| // torch::Tensor cpu_atom_virial_ = flat_atom_virial_.to(torch::kCPU); | ||
| // datom_virial.assign( | ||
| // cpu_atom_virial_.data_ptr<VALUETYPE>(), | ||
| // cpu_atom_virial_.data_ptr<VALUETYPE>() + cpu_atom_virial_.numel()); | ||
| atom_energy.resize(static_cast<size_t>(nframes) * fwd_map.size()); | ||
| // atom_virial.resize(static_cast<size_t>(nframes) * fwd_map.size() * 9); | ||
| select_map<VALUETYPE>(atom_energy, datom_energy, bkw_map, 1, nframes, | ||
| fwd_map.size(), nall_real); | ||
| // select_map<VALUETYPE>(atom_virial, datom_virial, bkw_map, 9, nframes, | ||
| // fwd_map.size(), nall_real); | ||
| } | ||
| } |
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🛠️ Refactor suggestion
Consider refactoring to improve maintainability
The compute method is quite long (>180 lines) and handles multiple responsibilities. This makes it harder to maintain and test.
Consider breaking down the method into smaller, focused helper methods:
private:
template <typename VALUETYPE>
void prepareInputTensors(/* params */);
template <typename VALUETYPE>
void handleMessagePassing(/* params */);
template <typename VALUETYPE>
void processOutputs(/* params */);This would improve readability and make the code easier to maintain.
| const std::vector<VALUETYPE>& fparam, | ||
| const std::vector<VALUETYPE>& aparam, | ||
| const bool atomic) { | ||
| torch::Device device(torch::kCUDA, gpu_id); | ||
| if (!gpu_enabled) { | ||
| device = torch::Device(torch::kCPU); | ||
| } | ||
| std::vector<VALUETYPE> coord_wrapped = coord; | ||
| std::vector<VALUETYPE> spin_wrapped = spin; | ||
| int natoms = atype.size(); | ||
| auto options = torch::TensorOptions().dtype(torch::kFloat64); | ||
| torch::ScalarType floatType = torch::kFloat64; | ||
| if (std::is_same_v<VALUETYPE, float>) { | ||
| options = torch::TensorOptions().dtype(torch::kFloat32); | ||
| floatType = torch::kFloat32; | ||
| } | ||
| auto int_options = torch::TensorOptions().dtype(torch::kInt64); | ||
| int nframes = 1; | ||
| std::vector<torch::jit::IValue> inputs; | ||
| at::Tensor coord_wrapped_Tensor = | ||
| torch::from_blob(coord_wrapped.data(), {1, natoms, 3}, options) | ||
| .to(device); | ||
| inputs.push_back(coord_wrapped_Tensor); | ||
| std::vector<std::int64_t> atype_64(atype.begin(), atype.end()); | ||
| at::Tensor atype_Tensor = | ||
| torch::from_blob(atype_64.data(), {1, natoms}, int_options).to(device); | ||
| inputs.push_back(atype_Tensor); | ||
| at::Tensor spin_wrapped_Tensor = | ||
| torch::from_blob(spin_wrapped.data(), {1, natoms, 3}, options).to(device); | ||
| inputs.push_back(spin_wrapped_Tensor); | ||
| c10::optional<torch::Tensor> box_Tensor; | ||
| if (!box.empty()) { | ||
| box_Tensor = | ||
| torch::from_blob(const_cast<VALUETYPE*>(box.data()), {1, 9}, options) | ||
| .to(device); | ||
| } | ||
| inputs.push_back(box_Tensor); | ||
| c10::optional<torch::Tensor> fparam_tensor; | ||
| if (!fparam.empty()) { | ||
| fparam_tensor = | ||
| torch::from_blob(const_cast<VALUETYPE*>(fparam.data()), | ||
| {1, static_cast<std::int64_t>(fparam.size())}, options) | ||
| .to(device); | ||
| } | ||
| inputs.push_back(fparam_tensor); | ||
| c10::optional<torch::Tensor> aparam_tensor; | ||
| if (!aparam.empty()) { | ||
| aparam_tensor = | ||
| torch::from_blob( | ||
| const_cast<VALUETYPE*>(aparam.data()), | ||
| {1, natoms, static_cast<std::int64_t>(aparam.size()) / natoms}, | ||
| options) | ||
| .to(device); | ||
| } | ||
| inputs.push_back(aparam_tensor); | ||
| bool do_atom_virial_tensor = atomic; | ||
| inputs.push_back(do_atom_virial_tensor); | ||
| c10::Dict<c10::IValue, c10::IValue> outputs = | ||
| module.forward(inputs).toGenericDict(); | ||
| c10::IValue energy_ = outputs.at("energy"); | ||
| c10::IValue force_ = outputs.at("force"); | ||
| c10::IValue force_mag_ = outputs.at("force_mag"); | ||
| // spin model not suported yet | ||
| // c10::IValue virial_ = outputs.at("virial"); | ||
| torch::Tensor flat_energy_ = energy_.toTensor().view({-1}); | ||
| torch::Tensor cpu_energy_ = flat_energy_.to(torch::kCPU); | ||
| ener.assign(cpu_energy_.data_ptr<ENERGYTYPE>(), | ||
| cpu_energy_.data_ptr<ENERGYTYPE>() + cpu_energy_.numel()); | ||
| torch::Tensor flat_force_ = force_.toTensor().view({-1}).to(floatType); | ||
| torch::Tensor cpu_force_ = flat_force_.to(torch::kCPU); | ||
| force.assign(cpu_force_.data_ptr<VALUETYPE>(), | ||
| cpu_force_.data_ptr<VALUETYPE>() + cpu_force_.numel()); | ||
| torch::Tensor flat_force_mag_ = | ||
| force_mag_.toTensor().view({-1}).to(floatType); | ||
| torch::Tensor cpu_force_mag_ = flat_force_mag_.to(torch::kCPU); | ||
| force_mag.assign( | ||
| cpu_force_mag_.data_ptr<VALUETYPE>(), | ||
| cpu_force_mag_.data_ptr<VALUETYPE>() + cpu_force_mag_.numel()); | ||
| // spin model not suported yet | ||
| // torch::Tensor flat_virial_ = virial_.toTensor().view({-1}).to(floatType); | ||
| // torch::Tensor cpu_virial_ = flat_virial_.to(torch::kCPU); | ||
| // virial.assign(cpu_virial_.data_ptr<VALUETYPE>(), | ||
| // cpu_virial_.data_ptr<VALUETYPE>() + cpu_virial_.numel()); | ||
| if (atomic) { | ||
| // c10::IValue atom_virial_ = outputs.at("atom_virial"); | ||
| c10::IValue atom_energy_ = outputs.at("atom_energy"); | ||
| torch::Tensor flat_atom_energy_ = | ||
| atom_energy_.toTensor().view({-1}).to(floatType); | ||
| torch::Tensor cpu_atom_energy_ = flat_atom_energy_.to(torch::kCPU); | ||
| atom_energy.assign( | ||
| cpu_atom_energy_.data_ptr<VALUETYPE>(), | ||
| cpu_atom_energy_.data_ptr<VALUETYPE>() + cpu_atom_energy_.numel()); | ||
| // torch::Tensor flat_atom_virial_ = | ||
| // atom_virial_.toTensor().view({-1}).to(floatType); | ||
| // torch::Tensor cpu_atom_virial_ = flat_atom_virial_.to(torch::kCPU); | ||
| // atom_virial.assign( | ||
| // cpu_atom_virial_.data_ptr<VALUETYPE>(), | ||
| // cpu_atom_virial_.data_ptr<VALUETYPE>() + cpu_atom_virial_.numel()); | ||
| } | ||
| } |
There was a problem hiding this comment.
🛠️ Refactor suggestion
Reduce code duplication between compute overloads
There's significant code duplication between this overload and the previous one, particularly in tensor creation and output processing.
Consider extracting common logic into helper methods:
template <typename VALUETYPE>
void DeepPotPT::createInputTensors(
std::vector<torch::jit::IValue>& inputs,
const std::vector<VALUETYPE>& coord,
const std::vector<VALUETYPE>& spin,
const std::vector<int>& atype,
const torch::Device& device) {
// Common tensor creation logic
}
template <typename VALUETYPE>
void DeepPotPT::processOutputs(
const c10::Dict<c10::IValue, c10::IValue>& outputs,
std::vector<VALUETYPE>& force,
std::vector<VALUETYPE>& force_mag) {
// Common output processing logic
}| // spin model not suported yet | ||
| // c10::IValue virial_ = outputs.at("virial"); | ||
| torch::Tensor flat_energy_ = energy_.toTensor().view({-1}); | ||
| torch::Tensor cpu_energy_ = flat_energy_.to(torch::kCPU); | ||
| ener.assign(cpu_energy_.data_ptr<ENERGYTYPE>(), | ||
| cpu_energy_.data_ptr<ENERGYTYPE>() + cpu_energy_.numel()); | ||
| torch::Tensor flat_force_ = force_.toTensor().view({-1}).to(floatType); | ||
| torch::Tensor cpu_force_ = flat_force_.to(torch::kCPU); | ||
| dforce.assign(cpu_force_.data_ptr<VALUETYPE>(), | ||
| cpu_force_.data_ptr<VALUETYPE>() + cpu_force_.numel()); | ||
| torch::Tensor flat_force_mag_ = | ||
| force_mag_.toTensor().view({-1}).to(floatType); | ||
| torch::Tensor cpu_force_mag_ = flat_force_mag_.to(torch::kCPU); | ||
| dforce_mag.assign( | ||
| cpu_force_mag_.data_ptr<VALUETYPE>(), | ||
| cpu_force_mag_.data_ptr<VALUETYPE>() + cpu_force_mag_.numel()); | ||
| // spin model not suported yet | ||
| // torch::Tensor flat_virial_ = virial_.toTensor().view({-1}).to(floatType); | ||
| // torch::Tensor cpu_virial_ = flat_virial_.to(torch::kCPU); | ||
| // virial.assign(cpu_virial_.data_ptr<VALUETYPE>(), | ||
| // cpu_virial_.data_ptr<VALUETYPE>() + cpu_virial_.numel()); |
There was a problem hiding this comment.
Document the current limitations of virial calculations
The commented-out code for virial calculations needs proper documentation to explain the current limitations and future plans.
Add a detailed comment explaining why virial calculations are not supported for spin models and what the plans are for implementing them:
-// spin model not suported yet
+// TODO(iProzd): Virial calculations for spin models are not yet supported
+// Current limitation: The virial tensor calculation needs to be extended to handle spin contributions
+// Planned implementation: Update the virial calculations to include spin-dependent terms📝 Committable suggestion
‼️ IMPORTANT
Carefully review the code before committing. Ensure that it accurately replaces the highlighted code, contains no missing lines, and has no issues with indentation. Thoroughly test & benchmark the code to ensure it meets the requirements.
| // spin model not suported yet | |
| // c10::IValue virial_ = outputs.at("virial"); | |
| torch::Tensor flat_energy_ = energy_.toTensor().view({-1}); | |
| torch::Tensor cpu_energy_ = flat_energy_.to(torch::kCPU); | |
| ener.assign(cpu_energy_.data_ptr<ENERGYTYPE>(), | |
| cpu_energy_.data_ptr<ENERGYTYPE>() + cpu_energy_.numel()); | |
| torch::Tensor flat_force_ = force_.toTensor().view({-1}).to(floatType); | |
| torch::Tensor cpu_force_ = flat_force_.to(torch::kCPU); | |
| dforce.assign(cpu_force_.data_ptr<VALUETYPE>(), | |
| cpu_force_.data_ptr<VALUETYPE>() + cpu_force_.numel()); | |
| torch::Tensor flat_force_mag_ = | |
| force_mag_.toTensor().view({-1}).to(floatType); | |
| torch::Tensor cpu_force_mag_ = flat_force_mag_.to(torch::kCPU); | |
| dforce_mag.assign( | |
| cpu_force_mag_.data_ptr<VALUETYPE>(), | |
| cpu_force_mag_.data_ptr<VALUETYPE>() + cpu_force_mag_.numel()); | |
| // spin model not suported yet | |
| // torch::Tensor flat_virial_ = virial_.toTensor().view({-1}).to(floatType); | |
| // torch::Tensor cpu_virial_ = flat_virial_.to(torch::kCPU); | |
| // virial.assign(cpu_virial_.data_ptr<VALUETYPE>(), | |
| // cpu_virial_.data_ptr<VALUETYPE>() + cpu_virial_.numel()); | |
| // TODO(iProzd): Virial calculations for spin models are not yet supported | |
| // Current limitation: The virial tensor calculation needs to be extended to handle spin contributions | |
| // Planned implementation: Update the virial calculations to include spin-dependent terms | |
| // c10::IValue virial_ = outputs.at("virial"); | |
| torch::Tensor flat_energy_ = energy_.toTensor().view({-1}); | |
| torch::Tensor cpu_energy_ = flat_energy_.to(torch::kCPU); | |
| ener.assign(cpu_energy_.data_ptr<ENERGYTYPE>(), | |
| cpu_energy_.data_ptr<ENERGYTYPE>() + cpu_energy_.numel()); | |
| torch::Tensor flat_force_ = force_.toTensor().view({-1}).to(floatType); | |
| torch::Tensor cpu_force_ = flat_force_.to(torch::kCPU); | |
| dforce.assign(cpu_force_.data_ptr<VALUETYPE>(), | |
| cpu_force_.data_ptr<VALUETYPE>() + cpu_force_.numel()); | |
| torch::Tensor flat_force_mag_ = | |
| force_mag_.toTensor().view({-1}).to(floatType); | |
| torch::Tensor cpu_force_mag_ = flat_force_mag_.to(torch::kCPU); | |
| dforce_mag.assign( | |
| cpu_force_mag_.data_ptr<VALUETYPE>(), | |
| cpu_force_mag_.data_ptr<VALUETYPE>() + cpu_force_mag_.numel()); | |
| // TODO(iProzd): Virial calculations for spin models are not yet supported | |
| // Current limitation: The virial tensor calculation needs to be extended to handle spin contributions | |
| // Planned implementation: Update the virial calculations to include spin-dependent terms | |
| // torch::Tensor flat_virial_ = virial_.toTensor().view({-1}).to(floatType); | |
| // torch::Tensor cpu_virial_ = flat_virial_.to(torch::kCPU); | |
| // virial.assign(cpu_virial_.data_ptr<VALUETYPE>(), | |
| // cpu_virial_.data_ptr<VALUETYPE>() + cpu_virial_.numel()); |
Summary by CodeRabbit
New Features
SpinModelandSpinEnergyModelclasses, allowing for additional contextual data during processing.computeandcomputewmethods in theDeepPotPTclass, enabling calculations involving force magnitudes and spin configurations.DescrptBlockRepformersclass for better tensor processing.DeepPotTFclass to support computations involving spin attributes.DeepPotandDeepPotModelDeviclasses to support spin in their computation methods.DeepPotclass focusing on spin functionality.Bug Fixes