Merge pull request #196 from tovrstra/update-iodata-segmented

Fix compatibility with changes in IOData (prepare_segmented)

.gitignore

@@ -83,6 +83,7 @@ celerybeat-schedule
 *.sage.py
 
 # Environments
+.envrc
 .env
 .venv
 env/

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 = []