Merge pull request #48 from GES-lbabetto/main

fixed export of ".species" pickle with incorrect name
GES-compchem · May 9, 2022 · 6431be5 · 6431be5
2 parents 47e34d2 + ded12ac
commit 6431be5
Show file tree

Hide file tree

Showing 3 changed files with 5 additions and 3 deletions.
diff --git 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
@@ -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
@@ -3,7 +3,7 @@
 
 setuptools.setup(
     name="GES-comp-echem",
-    version="0.1.32a",
+    version="0.1.33a",
     description="",
     long_description="",
     packages=["compechem"],