pep8speaks
commented
6 months ago Hello @elinscott! Thanks for updating this PR.
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src/koopmans/calculators/_calculator.py:
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src/koopmans/processes/_process.py:
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src/koopmans/processes/ui/_process.py:
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src/koopmans/utils/_warnings.py:
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src/koopmans/utils/_xml.py:
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src/koopmans/workflows/_convergence.py:
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src/koopmans/workflows/_convergence_ml.py:
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src/koopmans/workflows/_koopmans_dfpt.py:
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src/koopmans/workflows/_koopmans_dscf.py:
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src/koopmans/workflows/_trajectory.py:
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src/koopmans/workflows/_wannierize.py:
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src/koopmans/workflows/_workflow.py:
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tests/io/test_io_json.py:
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tutorials/tutorial_4/plot.py:
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tutorials/tutorial_5/perturb_positions.py:
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nscolonna
Summary
This refactor of the code contains several changes designed to make
koopmansmore robust and amenable to integration withAiiDA. Namely...tmpdirectoriesFilePointerclass) so that it will be possible to "move" files on a remote serverProcessclass to make python operations on files etc. more standardized (and able to be executed remotely)These changes to treat calculations more like pure functions, and the introduction of a
Processclass also starts us in the direction of following CWL's design pattern more closely. In the long term, we would like to be as close as possible to CWL (perhaps even with composite workflows being able to be written in CWL).Other changes
koopmansmarkdown-compliant, making the output files easier to read for humans.kwffiles have been replaced by.pklfiles (removing the responsibility of writingWorkflowsto file from custom code and using the widely-useddillpackage instead)