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Small fixes in doc and function call.
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alexfleury-sb committed Sep 23, 2024
1 parent c3f4f76 commit fb60c6d
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Original file line number Diff line number Diff line change
Expand Up @@ -330,7 +330,7 @@ def write_fcidump(self, sqmol, filename, **kwargs):
filename (str): The name of the file to which the FCIDUMP data will
be written. This should include the file extension (e.g., '.fcidump').
**kwarg: Additional keyword arguments to be passed to the
**kwargs: Additional keyword arguments to be passed to the
`fcidump.from_scf` function.
Notes:
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2 changes: 1 addition & 1 deletion tangelo/toolboxes/molecular_computation/molecule.py
Original file line number Diff line number Diff line change
Expand Up @@ -661,7 +661,7 @@ def write_fcidump(self, filename, **kwargs):
raise RuntimeError(f"There is no FCIDUMP standard for UHF orbitals, see "
"https://mattermodeling.stackexchange.com/questions/13172/fcidump-file-from-uhf-calculation-in-pyscf.")

if hasattr(self.solver, "write_fcidump") and callable(getattr(self.solver, "write_fcidump")):
if hasattr(self.solver, "write_fcidump") and callable(self.solver.write_fcidump):
self.solver.write_fcidump(self, filename, **kwargs)
else:
raise NotImplementedError(f"The write_fcidump method is not implemented for solver {self.solver.__class__}.")

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