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WIP: Vasp ml
- #715
#715
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davidwaroquiers
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materialsproject:main
materialsproject/atomate2:main
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WIP: Vasp ml
#715
davidwaroquiers
wants to merge 14 commits into
materialsproject:main
materialsproject/atomate2:main
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davidwaroquiers:vasp_ml
davidwaroquiers/atomate2:vasp_ml
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Commits
Commits on Nov 14, 2022
Auto-update pre-commit hooks
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Commits on May 5, 2023
Merge pull request #54 from davidwaroquiers/update/pre-commit-autoupdate
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Commits on Nov 30, 2023
Merge branch 'main' of https://github.com/materialsproject/atomate2
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Commits on Dec 1, 2023
Added MLMDSetGenerator for MLFF-based MD with Vasp.
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Commits on Jan 11, 2024
MLMD workflow development.
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Merge remote-tracking branch 'upstream/main' into vasp_ml
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Commits on Feb 12, 2024
Merge remote-tracking branch 'upstream/main' into vasp_ml
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Added possibility to rename the additional vasp files in copy_vasp_outputs by providing a dict
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Add production run classmethod maker for MLFF.
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Commits on Feb 16, 2024
Fixed issue with band structure trying to be parsed for vasp ML MD
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Commits on Feb 19, 2024
Merge branch 'main' into vasp_ml
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Commits on Oct 22, 2024
Merge remote-tracking branch 'upstream/main' into vasp_ml
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Linting.
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