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pyscf.gto.mole.Mole.build
method has parse_arg
option, which specifies whether pyscf should parse command line arguments or not:
https://sunqm.github.io/pyscf/gto.html#pyscf.gto.mole.Mole.build
The default value of the option is True
and it sometimes results in a conflict with command line arguments parsed by a user script.
cf. pyscf/pyscf#470
I think the root problem is on pyscf side (they should set the default value to False
), but I think it is good to specify the argument explicitly in OpenFermion-PySCF; for example here:
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