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Pull requests: materialsproject/pymatgen
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Add a coerce formal charges method to openff code
#4142
opened Oct 27, 2024 by
orionarcher
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4 tasks done
VaspDoc.get_incar_tags: Use Mediawiki API
#4141
opened Oct 27, 2024 by
yantar92
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1 task done
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FutureWarning and DeprecationWarning for pytest
#4138
opened Oct 26, 2024 by
DanielYang59
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Draft
1 of 2 tasks
Preprocess Structure Reduction Before Bulk Match
#4137
opened Oct 26, 2024 by
lan496
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2 tasks done
Read INCAR
SYSTEM as is, check_params use proc_val
#4136
opened Oct 26, 2024 by
DanielYang59
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Add min "thickness" check in
CifParser to filter invalid structure which leads to infinite loop
#4133
opened Oct 25, 2024 by
DanielYang59
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1 task done
bump
monty to use the latest monty.json import speedup patch, add import test regression test, lazy load some rarely used but costly modules
#4128
opened Oct 22, 2024 by
DanielYang59
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15 tasks done
Use binary distribution (wheels) to install pymatgen in test suite
#4073
opened Sep 18, 2024 by
DanielYang59
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1 task done
Fix branch directory check in Electronic structure functionality related
fix
Bug fix PRs
io.vasp.outputs.get_band_structure_from_vasp_multiple_branches
electronic structure
#4061
opened Sep 11, 2024 by
DanielYang59
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1 task
Remove explicit declare of package-data
#4018
opened Aug 26, 2024 by
DanielYang59
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Draft
1 of 2 tasks
is_subgroup() modifications in SpaceGroup and PointGroup
#3941
opened Jul 19, 2024 by
kaueltzen
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Revert to Continuous integration
housekeeping
Moving around or cleaning up old code/files
pytorch installation with uv in CI
ci
#3826
opened May 13, 2024 by
DanielYang59
•
Draft
1 of 3 tasks
bugfix: chargemol runtime directory and Concerning pymatgen.analysis
charge
Electric charge analysis, partitioning, integrations, etc.
fix
Bug fix PRs
needs testing
PRs that are not ready to merge due to lacking tests
os.path.exists fix
analysis
#3778
opened Apr 21, 2024 by
chiang-yuan
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2 of 3 tasks
WIP: Adding support for reading vaspwave.h5 in Wavecar and Chgcar class
enhancement
A new feature or improvement to an existing one
io
Input/output functionality
vasp
Vienna Ab initio Simulation Package
#3768
opened Apr 18, 2024 by
Shibu778
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4 tasks done
Add support for vaspout.h5, improvements to potcar handling
feature
PRs with new features, not enhancements to existing features
io
Input/output functionality
vasp
Vienna Ab initio Simulation Package
#3680
opened Mar 9, 2024 by
esoteric-ephemera
•
Draft
Add support for parsing orbital moments from OUTCAR
enhancement
A new feature or improvement to an existing one
io
Input/output functionality
vasp
Vienna Ab initio Simulation Package
#3463
opened Nov 9, 2023 by
oashour
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4 tasks done
Q-Chem initial_hessian handling
enhancement
A new feature or improvement to an existing one
io
Input/output functionality
molecules
Molecule stuff
Add F* diagram generator to pymatgen
analysis
Concerning pymatgen.analysis
enhancement
A new feature or improvement to an existing one
needs testing
PRs that are not ready to merge due to lacking tests
#3277
opened Aug 28, 2023 by
jonathanjdenney
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3 of 4 tasks
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