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Experiment/various-relaxations #107

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Experiment/various-relaxations #107

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Commits on Feb 11, 2024

  1. feat: add relaxation

    @VsevolodX
    VsevolodX committed Feb 11, 2024
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  2. update: add Ni and Gr

    @VsevolodX
    VsevolodX committed Feb 11, 2024
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  3. update: calculate energies for separate parts

    @VsevolodX
    VsevolodX committed Feb 11, 2024
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  4. update: add steps description

    @VsevolodX
    VsevolodX committed Feb 11, 2024
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  5. feat: add relaxation nb with ase only

    @VsevolodX
    VsevolodX committed Feb 11, 2024
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  6. feat: add usefull conversion functions

    @VsevolodX
    VsevolodX committed Feb 11, 2024
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  7. update: add energy calculation

    @VsevolodX
    VsevolodX committed Feb 11, 2024
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  8. chore: rm

    @VsevolodX
    VsevolodX committed Feb 11, 2024
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  9. chore: add micropip installation

    @VsevolodX
    VsevolodX committed Feb 11, 2024
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  10. update: remove non-pyodide friendly package from utils

    @VsevolodX
    VsevolodX committed Feb 11, 2024
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  11. update: pass interface to MD

    @VsevolodX
    VsevolodX committed Feb 11, 2024
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Commits on Feb 12, 2024

  1. chore: rename

    @VsevolodX
    VsevolodX committed Feb 12, 2024
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  2. chore: rename nb with emt

    @VsevolodX
    VsevolodX committed Feb 12, 2024
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  3. update: add nb with lj

    @VsevolodX
    VsevolodX committed Feb 12, 2024
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  4. update: add hbn

    @VsevolodX
    VsevolodX committed Feb 12, 2024
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  5. chore: cleanup

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    VsevolodX committed Feb 12, 2024
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Commits on Feb 13, 2024

  1. chore: cleanup

    @VsevolodX
    VsevolodX committed Feb 13, 2024
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Commits on Feb 22, 2024

  1. update: add relaxation with alignn

    @VsevolodX
    VsevolodX committed Feb 22, 2024
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Commits on Feb 23, 2024

  1. chore: trying pickling

    @VsevolodX
    VsevolodX committed Feb 23, 2024
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  2. update: add structire view

    @VsevolodX
    VsevolodX committed Feb 23, 2024
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  3. update: add real time graph of convergence

    @VsevolodX
    VsevolodX committed Feb 23, 2024
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  4. chore: cleanups

    @VsevolodX
    VsevolodX committed Feb 23, 2024
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  5. chore: fix calculator in alignn

    @VsevolodX
    VsevolodX committed Feb 23, 2024
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