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[WIP] Implementation of quasi-harmonic approximation #891

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wants to merge 19 commits into from
Closed

[WIP] Implementation of quasi-harmonic approximation #891

wants to merge 19 commits into from

Commits on Jun 18, 2024

  1. some rough draft of the commonmaker

    @JaGeo
    JaGeo committed Jun 18, 2024
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Commits on Jun 20, 2024

  1. make eos and phonon runs work for forcefields

    @JaGeo
    JaGeo committed Jun 20, 2024
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  2. draft some free energy computations

    @JaGeo
    JaGeo committed Jun 20, 2024
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  3. update pages

    @JaGeo
    JaGeo committed Jun 20, 2024
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  4. test imaginary modes!

    @JaGeo
    JaGeo committed Jun 20, 2024
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Commits on Jun 21, 2024

  1. add eos fits

    @JaGeo
    JaGeo committed Jun 21, 2024
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Commits on Jun 26, 2024

  1. draft free energy curves

    @JaGeo
    JaGeo committed Jun 26, 2024
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  2. extend eos fitting

    @JaGeo
    JaGeo committed Jun 26, 2024
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  3. implement thermal expansion computation

    @JaGeo
    JaGeo committed Jun 26, 2024
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Commits on Jun 27, 2024

  1. switch to phonopy for qha

    @JaGeo
    JaGeo committed Jun 27, 2024
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  2. fix test and add rough starting point for a schema

    @JaGeo
    JaGeo committed Jun 27, 2024
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  3. fix sorting

    @JaGeo
    JaGeo committed Jun 27, 2024
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  4. commit first running workflow

    @JaGeo
    JaGeo committed Jun 27, 2024
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  5. fix more units

    @JaGeo
    JaGeo committed Jun 27, 2024
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Commits on Jun 28, 2024

  1. Restructure workflow

    @JaGeo
    JaGeo committed Jun 28, 2024
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  2. Merge branch 'main' into qha

    @JaGeo
    JaGeo authored Jun 28, 2024
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  3. Fix some linting problems

    @JaGeo
    JaGeo committed Jun 28, 2024
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  4. remove some files

    @JaGeo
    JaGeo committed Jun 28, 2024
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  5. fix documentation

    @JaGeo
    JaGeo committed Jun 28, 2024
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