diff --git a/.gitignore b/.gitignore index b43b2b0b..7ffda729 100644 --- a/.gitignore +++ b/.gitignore @@ -83,6 +83,7 @@ celerybeat-schedule *.sage.py # Environments +.envrc .env .venv env/ diff --git a/gbasis/wrappers.py b/gbasis/wrappers.py index cb550b2f..f006a4a7 100644 --- a/gbasis/wrappers.py +++ b/gbasis/wrappers.py @@ -1,8 +1,8 @@ """Module for interfacing to other quantum chemistry packages.""" -from gbasis.contractions import GeneralizedContractionShell import numpy as np +from gbasis.contractions import GeneralizedContractionShell CONVENTIONS_LIBCINT = { (5, "p"): ["s5", "s4", "s3", "s2", "s1", "c0", "c1", "c2", "c3", "c4", "c5"], @@ -123,7 +123,9 @@ def from_iodata(mol): raise ValueError("`mol` must be an IOData instance.") # GBasis can only work with segmented basis sets. - molbasis = mol.obasis.get_segmented() + from iodata.convert import convert_to_segmented + + molbasis = convert_to_segmented(mol.obasis) cart_conventions = {i[0]: j for i, j in molbasis.conventions.items() if i[1] == "c"} sph_conventions = {i[0]: j for i, j in molbasis.conventions.items() if i[1] == "p"} @@ -187,7 +189,7 @@ def angmom_components_sph(self): if self.angmom not in sph_conventions: raise ValueError( "Given convention does not support spherical contractions for the angular " - "momentum {0}".format(self.angmom) + f"momentum {self.angmom}" ) return tuple(sph_conventions[self.angmom]) @@ -228,7 +230,7 @@ def permutation_libcint(self): if molbasis.primitive_normalization != "L2": # pragma: no cover raise ValueError( "Only L2 normalization scheme is supported in `gbasis`. Given `IOData` instance uses " - "primitive normalization scheme, {}".format(molbasis.primitive_normalization) + f"primitive normalization scheme, {molbasis.primitive_normalization}" ) basis = []