fix: pyscf imports after eljost#313

greghjones · Nov 17, 2024 · 01fbf7a · 01fbf7a
1 parent f7f7c51
commit 01fbf7a
Showing 1 changed file with 2 additions and 3 deletions.
diff --git a/pysisyphus/calculators/PySCF.py b/pysisyphus/calculators/PySCF.py
@@ -3,8 +3,7 @@
 
 import numpy as np
 import pyscf
-from pyscf import gto, lib, qmmm
-from pyscf import __all__ # ensure all modules are accessible under the pyscf namespace
+from pyscf import grad, gto, lib, hessian, qmmm, tddft
 
 from pysisyphus.calculators.OverlapCalculator import OverlapCalculator
 from pysisyphus.helpers import geom_loader
@@ -277,7 +276,7 @@ def run(self, mol, point_charges=None):
 
         # Keep mf and dump mol
         # save_mol(mol, self.make_fn("mol.chk"))
-        self.mf = mf.reset() # release integrals and other temporary intermediates.
+        self.mf = mf.reset()  # release integrals and other temporary intermediates.
         self.calc_counter += 1
 
         return mf