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Improve LargeSigmaHandler#333

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janosh merged 37 commits intomaterialsproject:mastermaterialsproject/custodian:masterfrom esoteric-ephemera:masteresoteric-ephemera/custodian:masterCopy head branch name to clipboardJun 4, 2024

+94-11,785

Commits

Commits on May 8, 2024

• ensure large sigma handler also checks Gaussian smearing (ISMEAR = 0)

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• cleanup test files

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• linting

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• tweak logic of large sigma handler

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• linting

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• better way of reducing sigma systematically?

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• make sigma lowering more aggressive

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• linting

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Commits on May 9, 2024

• change LargeSigmaHandler to check max entropy over all ionic steps

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• lint

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• improve docstr of large sigma handler

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• improve test for large sigma handler

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• linting

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• fix vasp io tests

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Commits on May 10, 2024

• Change back to using OUTCAR for LargeSigmaHandler

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• pre-commit auto-fixes

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• Update tests for LargeSigmaHandler

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• Delete tests/files/large_sigma/vasprun.xml.1

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• Delete tests/files/large_sigma/vasprun.xml.2

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• Add files via upload

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• Delete tests/files/large_sigma/OUTCAR

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Commits on May 11, 2024

• Update INCAR

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• Add files via upload

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• Update test_io.py

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Commits on May 13, 2024

• refactor largesigmahandler to be slightly more streamlined

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• fix tests

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• linting

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• fix vasp io test, make separate dir for io test files

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Commits on May 22, 2024

• attempt gzipping test files

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• add function to check for existence of gzipped file during test

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• precommit

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• fixes for cases where files are unzipped in ci

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• make var name more transparent

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Commits on Jun 4, 2024

• replace get_gzip_or_unzipped with monty.os.path.zpath

  janosh

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• try get_gzip_or_unzipped removal

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• refactor

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• fix typo

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