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Support Pymatgen-style VASP input sets #1649
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Resolved issues in src/quacc/recipes/vasp/mp.py with DeepSource Autofix
Resolved issues in tests/core/calculators/vasp/test_vasp.py with DeepSource Autofix
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #1649 +/- ##
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Coverage 99.49% 99.50%
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Files 76 76
Lines 2990 3010 +20
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+ Hits 2975 2995 +20
Misses 15 15 ☔ View full report in Codecov by Sentry. |
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Closes #1311.
Requires: materialsproject/pymatgen#3615
This PR allows support for Pymatgen-formatted input sets in the
Vasp
calculator and, by extension, all VASP recipes. TheVasp
calculator takes a new keyword argumentpmg_input_set: DictSet | None = None
that, if specified, would act in the same was a preset by providing a list of default parameters to use. Any class inheriting frompymatgen.io.vasp.sets.DictSet
is usable. This also means we can use the MP-compatible, pymatgen input sets directly without having to try and duplicate them 1:1 inquacc
, such as by doingpmg_input_set = MPRelaxSet
.I also renamed
mp_relax_job
tomp_metagga_relax_job
(and similar for the rest) to allow for a future addition of the GGA MP workflows.Requires: A new release of pymatgen to be minted (bumped in #1622).
Example: