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Ref #25

Merged
merged 14 commits into from
Apr 5, 2024
Merged

Ref #25

merged 14 commits into from
Apr 5, 2024

Commits on Mar 22, 2024

  1. Update Molecule.from_file() method to allow undefined stereo*** 

    ***Refactor MonitoringPlotter class initialization and visualization***
***Generate report data for labels and observable data
    @wiederm
    wiederm committed Mar 22, 2024
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Commits on Mar 23, 2024

  1. removing openff dependency

    @wiederm
    wiederm committed Mar 23, 2024
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  2. Add functions to generate PDB file from molecule and update test syst… 

    …em generation
    @wiederm
    wiederm committed Mar 23, 2024
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  3. Remove unused imports in conftest.py

    @wiederm
    wiederm committed Mar 23, 2024
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Commits on Mar 24, 2024

  1. small changes to test script

    @wiederm
    wiederm committed Mar 24, 2024
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  2. small updates

    @wiederm
    wiederm committed Mar 24, 2024
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Commits on Apr 4, 2024

  1. Refactor test_system.py and parameters.py

    @wiederm
    wiederm committed Apr 4, 2024
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  2. Update code to fix type hints and remove unused imports

    @wiederm
    wiederm committed Apr 4, 2024
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  3. Add MLPotential to stability test script

    @wiederm
    wiederm committed Apr 4, 2024
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Commits on Apr 5, 2024

  1. update list of allowed elements

    @wiederm
    wiederm committed Apr 5, 2024
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  2. Fix atom atomic number comparison in _contains_unknown_elements function

    @wiederm
    wiederm committed Apr 5, 2024
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  3. add heavy atom threshold

    @wiederm
    wiederm committed Apr 5, 2024
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  4. relax convergence criteria

    @wiederm
    wiederm committed Apr 5, 2024
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  5. remove phosphorus

    @wiederm
    wiederm committed Apr 5, 2024
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