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Outputs - JDFTx IO Module#4190

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shyuep merged 32 commits intomaterialsproject:mastermaterialsproject/pymatgen:masterfrom benrich37:feature-jdftx-outputsbenrich37/pymatgen:feature-jdftx-outputsCopy head branch name to clipboardJan 24, 2025

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Commits

Commits on Nov 21, 2024

• sourcing output code from master to this branch

  benrich37

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• sourcing output code from master to this branch

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Commits on Nov 22, 2024

• Update from master

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• source from master

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• update from master

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• changing enumeration of valence electrons (the valences method does not exactly what I thought it did. I still think its a helpful function to have but not what I need here)

  benrich37

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Commits on Nov 26, 2024

• added "to_dict" method to JDFTXOutfile

  benrich37

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• adding JDFTXOutfileSlice to "test_dict_repr" in "test_repr_out.py"

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• removing fatal error from retrieving t_s from a JOutStructure that is None

  benrich37

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• Correction for ruff - PLC0206 (Extracting value from dictionary without calling .items()) - This does not appear in my local pre-commit (which I believe is running correctly) but started causing …

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Commits on Dec 3, 2024

• We found some weird behavior when trying to export the JDFTXOutfile object to a mongo-db. A lot of the mystery in this output module was in how properties were being forced into memory through geta…

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• adding **kwargs for JOutStructure for flexibility

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Commits on Dec 4, 2024

• Partial cleanup of tests

  benrich37

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• Partial cleanup of tests

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• Partial cleanup of tests

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Commits on Dec 9, 2024

• Adding "structure" attribute to JOutStructure for convenient way to avoid any issues with using a JOutStructure in place of a Structure, adding eigenvals and bandProjections to JDFTXOutputs

  benrich37

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• fixes for trajectory

  benrich37

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• fix "structure" attribute being initialized as a JOutStructure

  benrich37

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Commits on Dec 12, 2024

• Merge branch 'materialsproject:master' into feature-jdftx-outputs

  benrich37

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Commits on Jan 8, 2025

• Merge branch 'master' into feature-jdftx-outputs

  mkhorton

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Commits on Jan 13, 2025

• old updates

  benrich37

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Commits on Jan 14, 2025

• Merge branch 'materialsproject:master' into feature-jdftx-outputs

  benrich37

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• Changing all "zopen" to just "open" due to an error raised when monty.io tries to raise an "EncondingWarning", changing the dump files dir to be a fixture that creates itself, yields the path, and …

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Commits on Jan 16, 2025

• Merge branch 'materialsproject:master' into feature-jdftx-outputs

  benrich37

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Commits on Jan 18, 2025

• Merge branch 'master' into feature-jdftx-outputs

  shyuep

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Commits on Jan 21, 2025

• Merge branch 'materialsproject:master' into feature-jdftx-outputs

  benrich37

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Commits on Jan 23, 2025

• Merge branch 'master' into feature-jdftx-outputs

  shyuep

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• Merge branch 'master' into feature-jdftx-outputs

  shyuep

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• Merge branch 'materialsproject:master' into feature-jdftx-outputs

  benrich37

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• missing updated from master

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Commits on Jan 24, 2025

• Oversight that causes ionic positions from previous strucure to be passed incorrectly

  benrich37

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• Merge branch 'materialsproject:master' into feature-jdftx-outputs

  benrich37

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