Update mcscf addons

pyscf/ci/cisd.py

@@ -1143,7 +1143,6 @@ def _cp(a):
 
 
 if __name__ == '__main__':
-    from pyscf import gto
     from pyscf import ao2mo
 
     mol = gto.Mole()

pyscf/df/grad/casscf.py

@@ -229,7 +229,6 @@ def _finalize(self):
 
 
 if __name__ == '__main__':
-    from pyscf import gto
     from pyscf import scf
     from pyscf import mcscf
     from pyscf import df

pyscf/fci/direct_spin1_symm.py

@@ -615,6 +615,8 @@ def sym_allowed_indices(nelec, orbsym, wfnsym):
 
 class FCISolver(direct_spin1.FCISolver):
 
+    _keys = {'wfnsym', 'sym_allowed_idx'}
+
     pspace_size = getattr(__config__, 'fci_direct_spin1_symm_FCI_pspace_size', 400)
 
     def __init__(self, mol=None, **kwargs):

pyscf/gto/basis/__init__.py

@@ -669,20 +669,20 @@ def load_ecp(filename_or_basisname, symb):
 
     try:
         return parse_nwchem_ecp.parse(filename_or_basisname, symb)
-    except IndexError:
-        raise BasisNotFoundError(filename_or_basisname)
     except BasisNotFoundError as basis_err:
         pass
+    except Exception:
+        raise BasisNotFoundError(filename_or_basisname)
 
     try:
         return parse_nwchem_ecp.parse(filename_or_basisname)
-    except IndexError:
-        raise BasisNotFoundError(f'Invalid ECP {filename_or_basisname}')
     except BasisNotFoundError:
         pass
+    except Exception:
+        raise BasisNotFoundError(f'Invalid ECP {filename_or_basisname}')
 
     # Last, a trial to access Basis Set Exchange database
-    from pyscf.basis import bse
+    from pyscf.gto.basis import bse
     if bse.basis_set_exchange is not None:
         try:
             bse_obj = bse.basis_set_exchange.api.get_basis(
@@ -708,7 +708,9 @@ def load_pseudo(filename_or_basisname, symb):
 
     try:
         return parse_cp2k_pp.parse(filename_or_basisname)
-    except IndexError:
+    except BasisNotFoundError:
+        raise
+    except Exception:
         raise BasisNotFoundError(f'Invalid PP {filename_or_basisname}')
 
 def _load_external(module, filename_or_basisname, symb, **kwargs):

pyscf/gto/basis/parse_molpro.py

@@ -24,7 +24,6 @@
 
 import re
 import numpy
-import numpy as np
 
 try:
     from pyscf.gto.basis.parse_nwchem import optimize_contraction
@@ -155,10 +154,7 @@ def parse_terms(terms):
             try:
                 coef = [float(x) for x in line[1:]]
             except ValueError:
-                if DISABLE_EVAL:
-                    raise ValueError('Failed to parse ecp %s' % line)
-                else:
-                    coef = list(eval(','.join(line[1:])))
+                raise ValueError('Failed to parse ecp %s' % line)
             r_orders[order].append(coef)
         return r_orders