Enhance pymatgen io functions to support system and atom extras - #605
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akwarii wants to merge 4 commits into
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Enhance pymatgen io functions to support system and atom extras#605akwarii wants to merge 4 commits into
akwarii wants to merge 4 commits into
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Updated state_to_structures and structures_to_state functions to accept optional extras maps for systems and atoms. Signed-off-by: Gael Huynh <gael.huynh@gmail.com>
Add tests for system and atom extras mapping with pymatgen. Signed-off-by: Gael Huynh <gael.huynh@gmail.com>
Signed-off-by: Gael Huynh <gael.huynh@gmail.com>
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The tests errors seems unrelated to my PR |
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Summary
Extends pymatgen related functions in
torch_sim/io.pywith system_extras_map/atom_extras_map keyword arguments, matching the API already available for ASE.Right now this mimics the ASE implementation, i.e. the user must manually pass the fields (s)he want to copy. Would you consider making automatic copying of all fields the default behavior instead? It would be very valuable in high-throughput workflows such as atomate2, where the conversion is often called by an internal wrapper the end user has no way to pass a map through to.
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