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Acefit extension #46

Merged
merged 22 commits into from
Oct 4, 2023
Merged

Acefit extension #46

merged 22 commits into from
Oct 4, 2023

Commits on Sep 15, 2023

  1. Add kwargs to energy calculation with base

    @tjjarvinen
    tjjarvinen committed Sep 15, 2023
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  2. training assembly methods

    @tjjarvinen
    tjjarvinen committed Sep 15, 2023
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  3. small fix

    @tjjarvinen
    tjjarvinen committed Sep 15, 2023
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  4. fix bug

    @tjjarvinen
    tjjarvinen committed Sep 15, 2023
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Commits on Sep 16, 2023

  1. superbasis support

    @tjjarvinen
    tjjarvinen committed Sep 16, 2023
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  2. add multiprocessing support

    @tjjarvinen
    tjjarvinen committed Sep 16, 2023
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  3. fix energy weight key

    @tjjarvinen
    tjjarvinen committed Sep 16, 2023
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  4. add transpose to virial vector cat 

    This could be wrong, but cell matrix needs this, so adding it here.
    @tjjarvinen
    tjjarvinen committed Sep 16, 2023
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  5. add tests

    @tjjarvinen
    tjjarvinen committed Sep 16, 2023
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  6. fix tests

    @tjjarvinen
    tjjarvinen committed Sep 16, 2023
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  7. small addition to tests

    @tjjarvinen
    tjjarvinen committed Sep 16, 2023
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  8. ACEpotential costructor

    @tjjarvinen
    tjjarvinen committed Sep 16, 2023
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  9. add documentation

    @tjjarvinen
    tjjarvinen committed Sep 16, 2023
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  10. add more docs

    @tjjarvinen
    tjjarvinen committed Sep 16, 2023
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  11. fix typo

    @tjjarvinen
    tjjarvinen committed Sep 16, 2023
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  12. fix typo

    @tjjarvinen
    tjjarvinen committed Sep 16, 2023
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  13. fix doc build

    @tjjarvinen
    tjjarvinen committed Sep 16, 2023
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Commits on Sep 17, 2023

  1. add individual parameter weights to doc

    @tjjarvinen
    tjjarvinen committed Sep 17, 2023
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Commits on Sep 18, 2023

  1. add keys to control reference data names

    @tjjarvinen
    tjjarvinen committed Sep 18, 2023
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Commits on Sep 19, 2023

  1. improve performance

    @tjjarvinen
    tjjarvinen committed Sep 19, 2023
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Commits on Sep 20, 2023

  1. adjust to AtomsBase fixes

    @tjjarvinen
    tjjarvinen committed Sep 20, 2023
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Commits on Sep 28, 2023

  1. strip unit from energy reference

    @tjjarvinen
    tjjarvinen committed Sep 28, 2023
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