Moved JDFTx set over to Pymatgen #32
Merged
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The base
JdftxInputSethas been moved to pymatgen along with theBaseJdftxSet.yamlfile. The details of the new pymatgen code are in materialsproject/pymatgen#4479I made a few small changes related to the sets:
self.config_dictto generate input sets instead of the_BEAST_CONFIG_BEAST_CONFIGto_GENERATION_CONFIGBeastConfig.yamltoGenerationConfig.yaml