Move Maker defaults to CompleteDFTvsMLBenchmarkWorkflow definition #333
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QuantumChemist
commented
Jan 30, 2025
JaGeo
reviewed
Jan 30, 2025
Comment on lines
654
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| if displacement_maker is None: | ||
| displacement_maker = TightDFTStaticMaker(name="dft rattle static") |
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We keep this as we need it in any case, right?
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I kept this, and in the single atom-displaced supercell part as well, because we are setting different names and there should always be a displacement maker.
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@QuantumChemist Thank you! Could you just confirm that there are no other defaults in subsequent workflows? |
…re and set static_energy:maker to None
…hmarkWorkflowMPSettings
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Moving the Maker defaults so that they can be set to
Noneif needed and are not overwritten later in the code.