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Move pandas dataframe handling to external convert_dataframe module #814

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Commits on Apr 1, 2024

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Commits on Apr 4, 2024

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Commits on May 6, 2024

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  3. 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>
    5 people committed May 6, 2024
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  4. [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>
    4 people committed May 6, 2024
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Commits on May 7, 2024

  1. [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>
    pre-commit-ci[bot] committed May 7, 2024
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Commits on May 16, 2024

  1. [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>
    pre-commit-ci[bot] committed May 16, 2024
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  2. Add support for hoomd.md.improper.Periodic in to_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>
    chrisjonesBSU and daico007 committed May 16, 2024
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Commits on May 23, 2024

  1. 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
    chrisjonesBSU committed May 23, 2024
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Commits on Jun 3, 2024

  1. [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>
    pre-commit-ci[bot] committed Jun 3, 2024
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Commits on Jun 5, 2024

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Commits on Jun 6, 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

  1. rebase to main

    CalCraven committed Jun 15, 2024
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