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Add bader_exe_path keyword to BaderAnalysis and run bader tests in CI #3191

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merged 10 commits into from
Jul 28, 2023
Merged

Add bader_exe_path keyword to BaderAnalysis and run bader tests in CI #3191

merged 10 commits into from
Jul 28, 2023

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@janosh janosh commented Jul 28, 2023 •
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You can now use

BaderAnalysis(bader_exe_path="/abs/path/to/bader")

to run bader anywhere on your system without any PATH modification shenanigans.

TODO: Promote atomate2.SETTINGS.VASP_RUN_BADER: bool to accept a string so users only need to specify bader_exe_path once in their atomate2 config.

@janosh janosh added enhancement A new feature or improvement to an existing one api Application programming interface cli Command line interface labels Jul 28, 2023
@janosh janosh changed the title Allow passing explicit file path to BaderAnalysis via bader_exe_path Allow passing explicit bader_exe_path to BaderAnalysis Jul 28, 2023
@janosh janosh changed the title Allow passing explicit bader_exe_path to BaderAnalysis Add bader_exe_path keyword to BaderAnalysis Jul 28, 2023
@janosh janosh force-pushed the BaderAnalysis-add-bader_exe_path-kwarg branch from 6faaf8c to a2799fd Compare July 28, 2023 14:27
@janosh
google-style doc str
591f8bd
@janosh
fix FileNotFoundError: [Errno 2] No such file or directory: '/tmp/tmp…
cc457a6 
…ad1zkrcz/CHGCAR'

in     def test_automatic_runner(self):
        test_dir = os.path.join(PymatgenTest.TEST_FILES_DIR, "bader")

>       summary = bader_analysis_from_path(test_dir)
@janosh janosh changed the title Add bader_exe_path keyword to BaderAnalysis Add bader_exe_path keyword to BaderAnalysis and run bader tests in CI Jul 28, 2023
@janosh janosh mentioned this pull request Jul 28, 2023
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@janosh janosh force-pushed the BaderAnalysis-add-bader_exe_path-kwarg branch from 2e3c885 to d13a20b Compare July 28, 2023 23:00
@janosh janosh merged commit 0b7607a into master Jul 28, 2023
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@janosh janosh deleted the BaderAnalysis-add-bader_exe_path-kwarg branch July 28, 2023 23:12
@DanielYang59 DanielYang59 mentioned this pull request Feb 28, 2024
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