diff --git a/.github/workflows/pytest.yaml b/.github/workflows/pytest.yaml index 96727115..468acf02 100644 --- a/.github/workflows/pytest.yaml +++ b/.github/workflows/pytest.yaml @@ -52,7 +52,7 @@ jobs: with: # mamba-version: "*" # uncomment to activate mamba python-version: ${{ matrix.python-version }} - miniforge-variant: Mambaforge + miniforge-variant: Miniforge3 channels: conda-forge,defaults environment-file: devtools/conda-envs/mols.yml diff --git a/molSimplify/Informatics/autocorrelation.py b/molSimplify/Informatics/autocorrelation.py index e3f91e32..1d9b0a6d 100644 --- a/molSimplify/Informatics/autocorrelation.py +++ b/molSimplify/Informatics/autocorrelation.py @@ -766,7 +766,7 @@ def find_ligand_autocorrelations_oct(mol, prop, loud, depth, name=False, # # equatorial == equatorial) # # octahedral complex # # and returns autocorrelations for - # # the axial an equatorial ligands + # # the axial and equatorial ligands # # custom_ligand_dict allows the user to skip the breakdown # # in cases where 3D geo is not correct/formed # # custom_ligand_dict.keys() must be eq_ligands_list, ax_ligand_list @@ -832,7 +832,7 @@ def find_ligand_autocorrelation_derivatives_oct(mol, prop, loud, depth, name=Fal # # equatorial == equatorial) # # octahedral complex # # and returns autocorrelations for - # # the axial an equatorial ligands + # # the axial and equatorial ligands # # custom_ligand_dict allows the user to skip the breakdown # # in cases where 3D geo is not correct/formed # # custom_ligand_dict.keys() must be eq_ligands_list, ax_ligand_list @@ -904,7 +904,7 @@ def find_ligand_autocorrs_and_deltametrics_oct_dimers(mol, prop, loud, depth, na # # equatorial == equatorial) # # octahedral complex # # and returns autocorrelations for - # # the axial an equatorial ligands + # # the axial and equatorial ligands # # custom_ligand_dict allows the user to skip the breakdown # # in cases where 3D geo is not correct/formed # # custom_ligand_dict.keys() must be eq_ligands_list, ax_ligand_list @@ -978,7 +978,7 @@ def find_ligand_deltametrics_oct(mol, prop, loud, depth, name=False, oct=True, c # # this function takes a # # octahedral complex # # and returns deltametrics for - # # the axial an equatorial ligands + # # the axial and equatorial ligands if not custom_ligand_dict: liglist, ligdents, ligcons = ligand_breakdown(mol, BondedOct=oct) (ax_ligand_list, eq_ligand_list, ax_natoms_list, eq_natoms_list, ax_con_int_list, @@ -1021,7 +1021,7 @@ def find_ligand_deltametric_derivatives_oct(mol, prop, loud, depth, name=False, # # this function takes a # # octahedral complex # # and returns deltametrics for - # # the axial an equatorial ligands + # # the axial and equatorial ligands if not custom_ligand_dict: liglist, ligdents, ligcons = ligand_breakdown(mol, BondedOct=oct) (ax_ligand_list, eq_ligand_list, ax_natoms_list, eq_natoms_list, ax_con_int_list,