From ded12ac43ce8d07e6802cb2103ff01a91b448012 Mon Sep 17 00:00:00 2001
From: GES-lbabetto <luca.babetto@greenenergystorage.eu>
Date: Mon, 9 May 2022 14:51:00 +0200
Subject: [PATCH] fixed export of ".species" pickle with incorrect name

---
 compechem/algorithms/oneeloxidation.py | 4 +++-
 meta.yaml                              | 2 +-
 setup.py                               | 2 +-
 3 files changed, 5 insertions(+), 3 deletions(-)

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"],