diff --git a/compechem/algorithms/oneeloxidation.py b/compechem/algorithms/oneeloxidation.py index 4a73a82..c7b9bce 100644 --- a/compechem/algorithms/oneeloxidation.py +++ b/compechem/algorithms/oneeloxidation.py @@ -252,6 +252,8 @@ def one_electron_oxidation_potentials( os.makedirs("pickle_files", exist_ok=True) + basename = molecule.name + species = generate_species( base_mol=molecule, method=method, @@ -260,7 +262,7 @@ def one_electron_oxidation_potentials( tautomer_search=tautomer_search, ) - pickle.dump(species, open(f"pickle_files/{species.singlets[0].name}.species", "wb")) + pickle.dump(species, open(f"pickle_files/{basename}.species", "wb")) data_generator = generate_potential_data(species=species, method=method, pH_step=pH_step) diff --git a/meta.yaml b/meta.yaml index 93b2dbf..a30ef9b 100644 --- a/meta.yaml +++ b/meta.yaml @@ -1,5 +1,5 @@ {% set name = "GES-comp-echem" %} -{% set version = "0.1.32a" %} +{% set version = "0.1.33a" %} diff --git a/setup.py b/setup.py index 5b224b4..a15bac1 100644 --- a/setup.py +++ b/setup.py @@ -3,7 +3,7 @@ setuptools.setup( name="GES-comp-echem", - version="0.1.32a", + version="0.1.33a", description="", long_description="", packages=["compechem"],