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Add packmol_args parameter to packing fucntions. Allows user to give additional commands to PACKMOL. #787

Merged
merged 26 commits into from
Jun 3, 2024
Merged

Add packmol_args parameter to packing fucntions. Allows user to give additional commands to PACKMOL. #787

merged 26 commits into from
Jun 3, 2024

Commits on Aug 20, 2020

  1. added packmol_args parameter to each packing function; appends to PAC… 

    …KMOL_HEADER
    @chrisjonesBSU
    chrisjonesBSU committed Aug 20, 2020
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  2. fixed variable error. Create separate variable to store addl packmol … 

    …commands, and later adds them to PACKMOL_HEADER
    @chrisjonesBSU
    chrisjonesBSU committed Aug 20, 2020
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Commits on Aug 24, 2020

  1. added doc strings, unit test for packmol_args

    @chrisjonesBSU
    chrisjonesBSU committed Aug 24, 2020
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Commits on Oct 15, 2020

  1. added defaults dict, beginning of function to parse through

    @chrisjonesBSU
    chrisjonesBSU committed Oct 15, 2020
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Commits on May 7, 2024

  1. merge with upstream, fix conflicts

    @chrisjonesBSU
    chrisjonesBSU committed May 7, 2024
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  2. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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    pre-commit-ci[bot] committed May 7, 2024
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  3. fix variable name typo

    @chrisjonesBSU
    chrisjonesBSU committed May 7, 2024
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  4. fix unit test

    @chrisjonesBSU
    chrisjonesBSU committed May 7, 2024
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  5. test all packing methods with packmol args

    @chrisjonesBSU
    chrisjonesBSU committed May 7, 2024
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  6. remove unused variables in tests

    @chrisjonesBSU
    chrisjonesBSU committed May 7, 2024
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Commits on May 8, 2024

  1. add method to check args, add unit tests

    @chrisjonesBSU
    chrisjonesBSU committed May 8, 2024
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  2. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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  3. add test for warnings

    @chrisjonesBSU
    chrisjonesBSU committed May 8, 2024
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  4. add test for warnings

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    chrisjonesBSU committed May 8, 2024
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  5. remove remaining conflict message

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    chrisjonesBSU committed May 8, 2024
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  6. fix conflicts, move check args func under if statement

    @chrisjonesBSU
    chrisjonesBSU committed May 8, 2024
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  7. clean up arg dict parsing

    @chrisjonesBSU
    chrisjonesBSU committed May 8, 2024
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  8. remove use_short_tol from test so Windows can pass

    @chrisjonesBSU
    chrisjonesBSU committed May 8, 2024
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Commits on May 10, 2024

  1. Merge branch 'main' of github.com:mosdef-hub/mbuild into feat/packmol… 

    …_args
    @chrisjonesBSU
    chrisjonesBSU committed May 10, 2024
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Commits on May 20, 2024

  1. fix error handling in tests

    @chrisjonesBSU
    chrisjonesBSU committed May 20, 2024
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Commits on May 23, 2024

  1. update doc strings

    @chrisjonesBSU
    chrisjonesBSU committed May 23, 2024
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Commits on May 29, 2024

  1. remove vague test for warning

    @chrisjonesBSU
    chrisjonesBSU committed May 29, 2024
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  2. fix failing tests

    @chrisjonesBSU
    chrisjonesBSU committed May 29, 2024
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  3. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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    pre-commit-ci[bot] committed May 29, 2024
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Commits on Jun 3, 2024

  1. Merge and fix conflicts

    @chrisjonesBSU
    chrisjonesBSU committed Jun 3, 2024
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  2. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
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    pre-commit-ci[bot] committed Jun 3, 2024
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