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Separate parsers #33

Merged
merged 30 commits into from
Jul 23, 2024
Merged

Separate parsers #33

merged 30 commits into from
Jul 23, 2024

Commits on Apr 12, 2024

  1. Separate NWChem "finish" and "parse" functionality

    @smcolby
    smcolby committed Apr 12, 2024
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  2. Improve NWChem parsing

    @smcolby
    smcolby committed Apr 12, 2024
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Commits on Apr 15, 2024

  1. Merge branch 'master' into develop

    @smcolby
    smcolby committed Apr 15, 2024
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  2. Load geometry during finish call

    @smcolby
    smcolby committed Apr 15, 2024
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  3. Add charge/spin multiplicity params to ORCA, improve multiple geometr… 

    …y handling in NWChem
    @smcolby
    smcolby committed Apr 15, 2024
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Commits on Apr 19, 2024

  1. Return final geometry when parsing

    @smcolby
    smcolby committed Apr 19, 2024
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  2. Begin overhaul of charge propagation

    @smcolby
    smcolby committed Apr 19, 2024
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Commits on Apr 22, 2024

  1. Separate wrapper from result during return

    @smcolby
    smcolby committed Apr 22, 2024
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  2. Remove try/except blocks for geometry parsing

    @smcolby
    smcolby committed Apr 22, 2024
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  3. Remove attribute update from atom count method

    @smcolby
    smcolby committed Apr 22, 2024
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  4. Remove charge kwarg

    @smcolby
    smcolby committed Apr 22, 2024
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  5. Improve finish method for XTB parser

    @smcolby
    smcolby committed Apr 22, 2024
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Commits on Apr 23, 2024

  1. Remove extra blank line

    @smcolby
    smcolby committed Apr 23, 2024
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  2. Overhaul XTB parser

    @smcolby
    smcolby committed Apr 23, 2024
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Commits on May 1, 2024

  1. Remove charge attribute in init

    @smcolby
    smcolby committed May 1, 2024
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  2. Decrease verbosity of if checks

    @smcolby
    smcolby committed May 1, 2024
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  3. Simplify return for XTB when only single geometry type present

    @smcolby
    smcolby committed May 1, 2024
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  4. Improve edge case handling when finishing a run

    @smcolby
    smcolby committed May 1, 2024
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  5. Fix bad attribute reference, return logic for XTB parser

    @smcolby
    smcolby committed May 1, 2024
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  6. Add missing import

    @smcolby
    smcolby committed May 1, 2024
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  7. Fix parsing bugs for XTB

    @smcolby
    smcolby committed May 1, 2024
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  8. Remove charge as kwarg

    @smcolby
    smcolby committed May 1, 2024
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  9. Merge pull request #36 from pnnl/charge 

    Incorporate charge handling
    @smcolby
    smcolby authored May 1, 2024
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  10. Merge pull request #37 from pnnl/md-refactor 

    Overhaul MD code to support decoupling of separate run/parsing functionality
    @smcolby
    smcolby authored May 1, 2024
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  11. Merge branch 'develop' into separate-parsers

    @smcolby
    smcolby committed May 1, 2024
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Commits on May 22, 2024

  1. Return dictionary of results instead of wrapper instance

    @smcolby
    smcolby committed May 22, 2024
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Commits on May 31, 2024

  1. Add todo

    @smcolby
    smcolby committed May 31, 2024
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Commits on Jul 12, 2024

  1. Add view method

    @smcolby
    smcolby committed Jul 12, 2024
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  2. Add conformers and rotamers to finish method

    @smcolby
    smcolby committed Jul 12, 2024
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Commits on Jul 23, 2024

  1. Merge branch 'develop' into separate-parsers

    @smcolby
    smcolby authored Jul 23, 2024
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