Refactor and small updates to OpenMM and OpenFF task documents#1087

Merged

tsmathis merged 18 commits intomaterialsproject:mainfrom orionarcher:md_core

Sep 9, 2024

+564-480

Commits on Sep 5, 2024

Refine and organize the core schema for the openmm and openff atomate2 workflows
orionarcher
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Create a calculations task document to organize the outputs of openmm workflows.
orionarcher
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Create a benchmarking task document to be output by a benchmarking builder.
orionarcher
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Create a solvation task document to be output by a solvation builder.
orionarcher
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Refactor the dependencies and CI for emmet-core to include MD-related dependencies and allow installation from conda-forge.
orionarcher
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Add testing for calc output from directory and related test files.
orionarcher
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Fix linting error in molecules api code.
orionarcher
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fixup! Refactor the dependencies and CI for emmet-core to include MD-related dependencies and allow installation from conda-forge.
orionarcher
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Respond to tsmathis review
orionarcher
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rm py3.9 reqs file
tsmathis
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re pip-compile
tsmathis
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Add docstring to calculations doc, clean up in line descriptions.
orionarcher
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pin dgl for ml reqs, re pip-compile
tsmathis
committed

Commits on Sep 6, 2024

Multiple WIP changes to change HexBytes to CompressedStr
orionarcher
committed