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Opls cleanup #143

Merged
merged 20 commits into from
Jul 12, 2023
Merged

Opls cleanup #143

merged 20 commits into from
Jul 12, 2023

Commits on Jan 5, 2023

  1. BUG: Incorrect handling of undefined cutoffs.

    @aklemenz
    aklemenz committed Jan 5, 2023
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Commits on Feb 7, 2023

  1. MAINT: pep8 improvements

    @aklemenz
    aklemenz committed Feb 7, 2023
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  2. DOC: Added documentation for OPLS module.

    @aklemenz
    aklemenz committed Feb 7, 2023
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  3. TST: Added tests for OPLS module.

    @aklemenz
    aklemenz committed Feb 7, 2023
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Commits on Feb 13, 2023

  1. TST: Added tests for io.opls.py

    @aklemenz
    aklemenz committed Feb 13, 2023
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  2. Documentation and cleanup in io.opls.py

    @aklemenz
    aklemenz committed Feb 13, 2023
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Commits on Feb 14, 2023

  1. MAINT: python3 compatibility and input data type of "assertArrayAlmos… 

    …tEqual"
    @aklemenz
    aklemenz committed Feb 14, 2023
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  2. Simplified tests

    @aklemenz
    aklemenz committed Feb 14, 2023
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  3. Added examples for opls module

    @aklemenz
    aklemenz committed Feb 14, 2023
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  4. removed useless file

    @aklemenz
    aklemenz committed Feb 14, 2023
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Commits on Feb 15, 2023

  1. Included tests of opls module

    @aklemenz
    aklemenz committed Feb 15, 2023
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Commits on Apr 17, 2023

  1. ENH: 

    - Enable modification of LJ and Coulomb cutoffs from scripts
- Enable LJ pairs A-B with manually set parameters without geometric mixing of parameters for A and B
    @aklemenz
    aklemenz committed Apr 17, 2023
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Commits on May 11, 2023

  1. BUG: Added missing unit conversion

    @aklemenz
    aklemenz committed May 11, 2023
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  2. ENH: Added a function to restore all interactions from a LAMMPS run.

    @aklemenz
    aklemenz committed May 11, 2023
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  3. MAINT: Refactoring of the read routine for LAMMPS input/output files.

    @aklemenz
    aklemenz committed May 11, 2023
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Commits on May 23, 2023

  1. BUG: Incorrect handling of unused LJ pairs.

    @aklemenz
    aklemenz committed May 23, 2023
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  2. MAINT: Adapting tests to refactored IO routines.

    @aklemenz
    aklemenz committed May 23, 2023
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Commits on May 24, 2023

  1. MAINT: Test failed due to forgotten write instruction.

    @aklemenz
    aklemenz committed May 24, 2023
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Commits on May 25, 2023

  1. BUG: Incorrect handling of LJ pairs in some special situations.

    @aklemenz
    aklemenz committed May 25, 2023
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Commits on Jul 5, 2023

  1. Merge branch 'master' into opls-cleanup

    @jameskermode
    jameskermode committed Jul 5, 2023
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