From fb60c6d5c80a4142eb4a1dc8ea6985d84ef36c3b Mon Sep 17 00:00:00 2001 From: alexfleury-sb <76115575+alexfleury-sb@users.noreply.github.com> Date: Mon, 23 Sep 2024 14:30:47 -0400 Subject: [PATCH] Small fixes in doc and function call. --- .../toolboxes/molecular_computation/integral_solver_pyscf.py | 2 +- tangelo/toolboxes/molecular_computation/molecule.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py b/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py index f382b093..071bd380 100644 --- a/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py +++ b/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py @@ -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: diff --git a/tangelo/toolboxes/molecular_computation/molecule.py b/tangelo/toolboxes/molecular_computation/molecule.py index b324c685..3ae1bff6 100644 --- a/tangelo/toolboxes/molecular_computation/molecule.py +++ b/tangelo/toolboxes/molecular_computation/molecule.py @@ -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__}.")