Move JDFTx sets from atomate2 to pymatgen#4479
Merged
shyuep merged 6 commits intomaterialsproject:masterfrom Aug 21, 2025
Merged
Move JDFTx sets from atomate2 to pymatgen#4479shyuep merged 6 commits intomaterialsproject:masterfrom
shyuep merged 6 commits intomaterialsproject:masterfrom
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Addition of JDFTx set to pymatgen from atomate2.
This was referenced Aug 13, 2025
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Following a request by @utf in an atomate2 PR, I am moving our input set from atomate2 to pymatgen.
This PR adds a
sets.pyfile with one new class,JdftxInputSet, which does little more than wrap the other JDFTx I/o classes. The only minor change to the original atomate2 code is that the__init__method now accepts a pymatgenStructureinstead of aJDFTXStructure.A yaml defining the base input set,
BaseJdftxSet.yamlwas also moved from atomate2.I added two basic tests to check that both loading from an input file and from a
JdftxInfileare working and that the file written by the input set yields the expectedJdftxInfile.