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Would be useful to also provide an integration with the QCArchive infrastructure. For this purpose a function is needed which can take a QCSchema compliant input, e.g. provided by QCElemental, use tblite.interface to perform the requested computation, and return a QCSchema compliant output.
Would be useful to also provide an integration with the QCArchive infrastructure. For this purpose a function is needed which can take a QCSchema compliant input, e.g. provided by QCElemental, use
tblite.interface
to perform the requested computation, and return a QCSchema compliant output.Example implementations:
xtb-python
: https://github.com/grimme-lab/xtb-python/blob/main/xtb/qcschema/harness.pydftd4
: https://github.com/dftd4/dftd4/blob/main/python/dftd4/qcschema.pydftd3
: https://github.com/dftd3/simple-dftd3/blob/main/python/dftd3/qcschema.pyThe text was updated successfully, but these errors were encountered: