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Tmqm dataset #319

Merged
merged 18 commits into from
Nov 20, 2024
Merged

Tmqm dataset #319

merged 18 commits into from
Nov 20, 2024

Commits on Nov 9, 2024

  1. initial commit of tmqm curation code.

    @chrisiacovella
    chrisiacovella committed Nov 9, 2024
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Commits on Nov 12, 2024

  1. fix typo in test skip

    @chrisiacovella
    chrisiacovella committed Nov 12, 2024
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  2. fix typo in test skip

    @chrisiacovella
    chrisiacovella committed Nov 12, 2024
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Commits on Nov 13, 2024

  1. Merge branch 'main' into tmqm_dataset

    @chrisiacovella
    chrisiacovella authored Nov 13, 2024
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Commits on Nov 14, 2024

  1. Merge remote-tracking branch 'origin/main' into tmqm_dataset

    @chrisiacovella
    chrisiacovella committed Nov 14, 2024
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  2. updating tests (adding gzip test), fixing tmqm curation classes and s… 

    …cripts.
    @chrisiacovella
    chrisiacovella committed Nov 14, 2024
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  3. added test file that git didn't want to add.

    @chrisiacovella
    chrisiacovella committed Nov 14, 2024
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  4. adding more tests.

    @chrisiacovella
    chrisiacovella committed Nov 14, 2024
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Commits on Nov 15, 2024

  1. adding more tests and dipole moment computation from partial charges

    @chrisiacovella
    chrisiacovella committed Nov 15, 2024
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  2. adding more tests and dipole moment computation from partial charges

    @chrisiacovella
    chrisiacovella committed Nov 15, 2024
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  3. added in a second computed dipole moment, but scaled to reproduce the… 

    … same magnitude of what is provided.
    @chrisiacovella
    chrisiacovella committed Nov 15, 2024
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  4. additional tests

    @chrisiacovella
    chrisiacovella committed Nov 15, 2024
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  5. added tmqm test files to repository

    @chrisiacovella
    chrisiacovella committed Nov 15, 2024
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Commits on Nov 18, 2024

  1. adding _ase to tmqm after regression and other fixes.

    @chrisiacovella
    chrisiacovella committed Nov 18, 2024
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Commits on Nov 19, 2024

  1. updating and refactoring some tests.

    @chrisiacovella
    chrisiacovella committed Nov 19, 2024
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  2. fixed overflow error

    @chrisiacovella
    chrisiacovella committed Nov 19, 2024
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Commits on Nov 20, 2024

  1. updating tmqm.yaml file

    @chrisiacovella
    chrisiacovella committed Nov 20, 2024
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  2. Merge branch 'main' into tmqm_dataset

    @chrisiacovella
    chrisiacovella authored Nov 20, 2024
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