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This reverts commit 3d9f043.
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This reverts commit 79a8bea.
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mattwthompson
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Mild preference for compressing data files since they're already so large, but I think we should go with whatever option slows you down the least
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Thanks Matt! I'll merge this in for now. I'm about to add a whole lot more test data to some of my other PRs so we might want to revisit better test data storage solutions there, but let's see how bad it is first :-) |
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* add nobatch * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * add fix * add helper test functions * add test data * Revert "add fix" This reverts commit 3d9f043. * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Revert "Revert "add fix"" This reverts commit 79a8bea. --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Matthew W. Thompson <mattwthompson@protonmail.com>
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* add equilibration code * add some preliminary docs * add some docstrings * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * switch greaterthan -> greaterthanorequalto * add updates for equilibrated properties * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * fix equilibration_properties * Add easy way to create new substances for real numbers of mols (#611) * add easy way to create new substances * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> * Add new conditions and tests (#614) * add new conditions and tests * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> * Add NoBatch mode (#602) * add nobatch * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * add test * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> * Migrate `tmpdir` fixture to new `tmp_path` (#615) * [pre-commit.ci] pre-commit autoupdate (#617) * [pre-commit.ci] pre-commit autoupdate updates: - [github.com/psf/black: 24.10.0 → 25.1.0](psf/black@24.10.0...25.1.0) - [github.com/PyCQA/isort: 5.13.2 → 6.0.0](PyCQA/isort@5.13.2...6.0.0) * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> * Add AttributeClass initialization (#606) * add failing test * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * add __init__ method --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> * Strip out `openmm.CMMotionRemover` force internally (#622) * Automatically strip out `openmm.CMMotionRemover` force internally * More consistently strip force * Fix relative tolerance (#604) * add nobatch * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * add fix * add helper test functions * add test data * Revert "add fix" This reverts commit 3d9f043. * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Revert "Revert "add fix"" This reverts commit 79a8bea. --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Matthew W. Thompson <mattwthompson@protonmail.com> * allow boxes to be retrieved, read, and short-circuit the graph * add data * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * remove additional raise * disallow merging * rm doc stub for now * Update openff/evaluator/workflow/workflow.py * Update openff/evaluator/properties/density.py * remove unused imports * fix imports * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Matt Thompson <matt.thompson@openforcefield.org> Co-authored-by: Matthew W. Thompson <mattwthompson@protonmail.com>
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Description
Fixes #592
Changes:
Blocked by / follows #602.
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