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SIRIUS-CP2K protocol and workchain #312

Merged
merged 11 commits into from
Aug 30, 2023
Merged

SIRIUS-CP2K protocol and workchain #312

merged 11 commits into from
Aug 30, 2023

Commits on Jul 12, 2023

  1. SIRIUS-CP2K protocol and workchain

    @HosseinMir
    HosseinMir committed Jul 12, 2023
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Commits on Aug 28, 2023

  1. Remove folder and yaml file with pseudos.

    @yakutovicha
    yakutovicha committed Aug 28, 2023
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  2. Embed sirius inpto cp2k generator.

    @yakutovicha
    yakutovicha committed Aug 28, 2023
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  3. Remove redundant sirius workchain.

    @yakutovicha
    yakutovicha committed Aug 28, 2023
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  4. Merge branch 'master' into master

    @yakutovicha
    yakutovicha authored Aug 28, 2023
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Commits on Aug 29, 2023

  1. Fix minor issues, bump cp2k version.

    @yakutovicha
    yakutovicha committed Aug 29, 2023
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  2. Remove generator_sirius.py

    @yakutovicha
    yakutovicha committed Aug 29, 2023
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  3. Merge branch 'master' into master

    @yakutovicha
    yakutovicha authored Aug 29, 2023
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  4. Fix pre-commit.

    @yakutovicha
    yakutovicha committed Aug 29, 2023
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  5. Rename sirius protocol to verification-pbe-v1-sirius

    @yakutovicha
    yakutovicha committed Aug 29, 2023
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Commits on Aug 30, 2023

  1. Do not modify magnetic calculation parameters for sirius calculations.

    @yakutovicha
    yakutovicha committed Aug 30, 2023
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