Fix the pbc constraints of get_pymatgen_structure
#6281
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The pbc for getting a `pymatgen.core.structure.Structure` class via the `StructureData.get_pymatgen_structure` were constrained to be 3D, i.e. (True,True,True). The core module of pymatgen actually allows for any pbc condition, and this is now fixed by using the `pymatgen.core.structure.Lattice` class to specify, along the cell information, also the pbc. This is useful in many other codes that exploit pymatgen core utilities, and overcomes this huge limitation, thus avoiding patches and possible shortcomings.
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danielhollas
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Co-authored-by: Daniel Hollas <[email protected]>
Co-authored-by: Daniel Hollas <[email protected]>
Co-authored-by: Daniel Hollas <[email protected]>
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Thanks @bastonero . I think this PR has been reviewed and implicitly approved? Just the docs are failing with the following warnings: If you could fix those, this can be merged. Thanks |
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Fixes #6280
The pbc for getting a
pymatgen.core.structure.Structureclass via theStructureData.get_pymatgen_structurewere constrained to be 3D, i.e. (True,True,True). The core module of pymatgen actually allows for any pbc condition, and this is now fixed by using thepymatgen.core.structure.Latticeclass to specify, along the cell information, also the pbc.This is useful in many other codes that exploit pymatgen core utilities, and overcomes this huge limitation, thus avoiding patches and possible shortcomings.