Add updated MP workflows + cleanup #1139
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JaGeo
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Mar 12, 2025
JaGeo
reviewed
Mar 12, 2025
| copy_vasp_kwargs={"additional_vasp_files": ("WAVECAR", "CHGCAR")} | ||
| ) | ||
| ) | ||
| clean_files: Sequence[str] | None = ("WAVECAR",) |
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One last point: we also delete wavecars in the lobster workflow. Might be worth to make this consistent in the future.
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This is great, @esoteric-ephemera . I will merge this and open an issue about the potential update for the Lobster workflow |
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Apr 3, 2025
* Update pyproject.toml * Update pyproject.toml * test a new pymatgen version * Update pyproject.toml * Update test_utils.py * redraft mp flows * split off openff tests * remove deprecated flows (completely forgot at the start of the year * fix pin in strict openff wf * correctly partition tests? * revert openff_md test ref change * openff test over py310-312 --------- Co-authored-by: J. George <[email protected]>
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