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Add Firework for Multiwfn/QTAIM analysis of wavefunctions from Q-Chem #791

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Add Firework for Multiwfn/QTAIM analysis of wavefunctions from Q-Chem #791

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Commits on Sep 24, 2018

  1. Merge remote-tracking branch 'hackmat/master'

    @espottesmith
    espottesmith committed Sep 24, 2018
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Commits on Dec 6, 2018

  1. Merge remote-tracking branch 'hackmat/master'

    @espottesmith
    espottesmith committed Dec 6, 2018
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Commits on Sep 4, 2019

  1. Added FrequencyFlatteningTransitionStatteFW

    @espottesmith
    espottesmith committed Sep 4, 2019
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Commits on Sep 11, 2019

  1. Merge remote-tracking branch 'samblau/ready_for_master'

    @espottesmith
    espottesmith committed Sep 11, 2019
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Commits on Dec 6, 2019

  1. Merge remote-tracking branch 'samblau/qchem'

    @espottesmith
    espottesmith committed Dec 6, 2019
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Commits on Jan 30, 2020

  1. Merge remote-tracking branch 'hackmat/master'

    @espottesmith
    espottesmith committed Jan 30, 2020
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  2. Get up-to-date with recent changes in pymatgen

    @espottesmith
    espottesmith committed Jan 30, 2020
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Commits on Feb 3, 2020

  1. Merge remote-tracking branch 'samblau/qchem'

    @espottesmith
    espottesmith committed Feb 3, 2020
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Commits on Mar 18, 2023

  1. Merge remote-tracking branch 'hackmat/main'

    @espottesmith
    espottesmith committed Mar 18, 2023
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Commits on Dec 4, 2023

  1. Merge remote-tracking branch 'hackmat/main'

    @espottesmith
    espottesmith committed Dec 4, 2023
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Commits on Jul 17, 2024

  1. Merge remote-tracking branch 'hackmat/main'

    @espottesmith
    espottesmith committed Jul 17, 2024
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Commits on Jul 18, 2024

  1. Working on Multiwfn/QTAIM calculations for new MPcules expansion

    @espottesmith
    espottesmith committed Jul 18, 2024
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  2. Initial work on drones; trying to bugfix Multiwfn to handle compression

    @espottesmith
    espottesmith committed Jul 18, 2024
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  3. more bugfixes

    @espottesmith
    espottesmith committed Jul 18, 2024
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  4. Name

    @espottesmith
    espottesmith committed Jul 18, 2024
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  5. removing unnecessary output

    @espottesmith
    espottesmith committed Jul 18, 2024
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  6. Trying to parse, and also trying to handle env_chk

    @espottesmith
    espottesmith committed Jul 18, 2024
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  7. Testing

    @espottesmith
    espottesmith committed Jul 18, 2024
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  8. Bugfix

    @espottesmith
    espottesmith committed Jul 18, 2024
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  9. Tests now pass

    @espottesmith
    espottesmith committed Jul 18, 2024
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