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Move pandas dataframe handling to external convert_dataframe module #814
Commits on Apr 1, 2024
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[pre-commit.ci] auto fixes from pre-commit.com hooks
for more information, see https://pre-commit.ci
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Commits on Apr 4, 2024
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Commits on May 6, 2024
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Merge branch 'main' of https://github.com/mosdef-hub/gmso into datafr…
…ame_simplification
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Add Ruff to pre-commit (mosdef-hub#819)
* [pre-commit.ci] pre-commit autoupdate updates: - [github.com/pre-commit/pre-commit-hooks: v4.5.0 → v4.6.0](pre-commit/pre-commit-hooks@v4.5.0...v4.6.0) - [github.com/psf/black: 24.3.0 → 24.4.0](psf/black@24.3.0...24.4.0) * replace .format with f-strings * [pre-commit.ci] pre-commit autoupdate updates: - [github.com/pre-commit/pre-commit-hooks: v4.5.0 → v4.6.0](pre-commit/pre-commit-hooks@v4.5.0...v4.6.0) - [github.com/psf/black: 24.3.0 → 24.4.2](psf/black@24.3.0...24.4.2) * pin python to less than 3.12 * fix ff_utils isinstance, replace pydocstyle and black with ruff linting * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * ignore F401 in all __init__ files * make suggested changes by ruff * make suggested changes by ruff * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * make suggested changes by ruff * make suggested changes by ruff * make suggested changes by ruff * more suggested changes by ruff * more suggested changes by ruff * fix remainder of ruff errors * fix typo * fix remaining tests * add auto fix * fix typo --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Chris Jones <50423140+chrisjonesBSU@users.noreply.github.com> Co-authored-by: chrisjonesbsu <chrisjones4@u.boisestate.edu> Co-authored-by: Co Quach <daico007@gmail.com>
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[pre-commit.ci] pre-commit autoupdate (mosdef-hub#816)
* [pre-commit.ci] pre-commit autoupdate updates: - [github.com/pre-commit/pre-commit-hooks: v4.5.0 → v4.6.0](pre-commit/pre-commit-hooks@v4.5.0...v4.6.0) - [github.com/psf/black: 24.3.0 → 24.4.0](psf/black@24.3.0...24.4.0) * replace .format with f-strings * [pre-commit.ci] pre-commit autoupdate updates: - [github.com/pre-commit/pre-commit-hooks: v4.5.0 → v4.6.0](pre-commit/pre-commit-hooks@v4.5.0...v4.6.0) - [github.com/psf/black: 24.3.0 → 24.4.2](psf/black@24.3.0...24.4.2) * pin python to less than 3.12 --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Chris Jones <50423140+chrisjonesBSU@users.noreply.github.com> Co-authored-by: chrisjonesbsu <chrisjones4@u.boisestate.edu> Co-authored-by: Co Quach <43968221+daico007@users.noreply.github.com>
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Commits on May 7, 2024
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[pre-commit.ci] pre-commit autoupdate (mosdef-hub#820)
updates: - [github.com/astral-sh/ruff-pre-commit: v0.4.2 → v0.4.3](astral-sh/ruff-pre-commit@v0.4.2...v0.4.3) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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Commits on May 16, 2024
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[pre-commit.ci] pre-commit autoupdate (mosdef-hub#821)
updates: - [github.com/astral-sh/ruff-pre-commit: v0.4.3 → v0.4.4](astral-sh/ruff-pre-commit@v0.4.3...v0.4.4) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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Add support for
hoomd.md.improper.Periodic
into_hoomd_forcefield
(mosdef-hub#807) * add dict entry for periodic impropers * add sign factor (d) to Periodic Improper * Change key name to match GAFF, hard code d = 1 * remove d param from template * Remove d from expression * change d from int to float * update python version, remove ethanol from unit test * if wild card in member classes, use member types instead * use wildcard check for all forcefield writers * fix typo in env files * Fix variable name. * use .get() for d parameter * change box size and seed for packing in test --------- Co-authored-by: Co Quach <43968221+daico007@users.noreply.github.com>
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Commits on May 23, 2024
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Add python 3.12 to CI workflow and environment files (mosdef-hub#822)
* add python 3.12 to CI and yml files * set 3.9 as python minimum
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Commits on Jun 3, 2024
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[pre-commit.ci] pre-commit autoupdate (mosdef-hub#823)
updates: - [github.com/astral-sh/ruff-pre-commit: v0.4.4 → v0.4.5](astral-sh/ruff-pre-commit@v0.4.4...v0.4.5) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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Commits on Jun 5, 2024
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Commits on Jun 9, 2024
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Commits on Jun 11, 2024
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Commits on Jun 15, 2024
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