Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
This PR resolves #304 by refactoring
PeriodicPropertiesTransform
in two ways:structure
if it is interpreted as apymatgen.core.Structure
for the periodic boundary neighbors calculation, and return directly.Lattice.from_parameters
is now passedvesta=True
in all cases if creating from lattice parameters. This set up to happen in both the transform, as well as the subroutinematsciml.datasets.utils.make_pymatgen_periodic_structure
.The impact of this change is likely only with datasets that do not have a
cell
attribute in their data. e.g.LiPSDataset
and Open Catalyst exposecell
which is used for theLattice
creation, and if the fully qualified lattice matrix is given then the resulting lattice is consistent. Only when nocell
is available is whenLattice.from_parameters
is called.A related issue is #267, if and when we get to it. There would not be inconsistencies if the
pymatgen.core.Structure
is created from first principles, as opposed to loading a serialized one.