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trying to address issue with pull request #299, regarding conda and M… #300

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merged 1 commit into from
Jan 14, 2025
Merged

trying to address issue with pull request #299, regarding conda and M… #300

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2 changes: 1 addition & 1 deletion .github/workflows/pytest.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -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

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10 changes: 5 additions & 5 deletions molSimplify/Informatics/autocorrelation.py
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Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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,
Expand Down Expand Up @@ -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,
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