v1.3.1, bug fix. openbabel 3.x also looks okay

doyle-lab-ucla · Jun 1, 2023 · 1ebccf9 · 1ebccf9
1 parent ab65d38
commit 1ebccf9
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Showing 4 changed files with 20 additions and 19 deletions.
diff --git a/.gitignore b/.gitignore
@@ -2,4 +2,5 @@
 /auto_qchem.egg-info/
 /build/
 /db_access/
-/dist/
+/dist/
+/.ipynb_checkpoints/
diff --git a/autoqchem/helper_classes.py b/autoqchem/helper_classes.py
@@ -15,7 +15,7 @@
     },
     'mongoDB':{
         'host': "autoqchem.org",
-        'port': '27017',
+        'port': 27017,
         'user': "acqWriter",
         'password': "dftworks",
     }

diff --git a/autoqchem/sge_manager.py b/autoqchem/sge_manager.py
@@ -122,22 +122,22 @@ def create_jobs_for_molecule(self,
             self._create_sge_file_from_gaussian_file(base_name, molecule_workdir, wall_time)
             # create job structure
             job = sge_job(can=molecule.can,
-                            inchi=molecule.inchi,
-                            inchikey=molecule.inchikey,
-                            elements=molecule.elements,
-                            charges=molecule.charges,
-                            connectivity_matrix=molecule.connectivity_matrix,
-                            conformation=int(base_name.split("_conf_")[1]),
-                            max_num_conformers=molecule.max_num_conformers,
-                            tasks=gig.tasks,
-                            config=gaussian_config,
-                            conformer_engine=molecule.conformer_engine,
-                            job_id=-1,  # job_id (not assigned yet)
-                            directory=gig.directory,  # filesystem path
-                            base_name=base_name,  # filesystem basename
-                            status=sge_status.created,
-                            n_submissions=0,
-                            n_success_tasks=0)  # status
+                          inchi=molecule.inchi,
+                          inchikey=molecule.inchikey,
+                          elements=molecule.elements,
+                          charges=molecule.charges,
+                          connectivity_matrix=molecule.connectivity_matrix,
+                          conformation=int(base_name.split("_conf_")[1]),
+                          max_num_conformers=molecule.max_num_conformers,
+                          tasks=gig.tasks,
+                          config=gaussian_config,
+                          conformer_engine=molecule.conformer_engine,
+                          job_id=-1,  # job_id (not assigned yet)
+                          directory=gig.directory,  # filesystem path
+                          base_name=base_name,  # filesystem basename
+                          status=sge_status.created,
+                          n_submissions=0,
+                          n_success_tasks=0)  # status
 
             # create a key for the job
             key = hashlib.md5((job.can + str(job.conformation) +

diff --git a/setup.py b/setup.py
@@ -2,7 +2,7 @@
 
 setup(
     name='auto-qchem',
-    version='1.3.0',
+    version='1.3.1',
     packages=['autoqchem'],
     data_files=['config.yml'],
     url='https://github.com/doyle-lab-ucla/auto-qchem',