Update __version__ from "0.0.3" to "0.0.4"

molmd · Jul 16, 2023 · 1cc9b4b · 1cc9b4b
1 parent b76fa8d
commit 1cc9b4b
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Showing 36 changed files with 36 additions and 36 deletions.
diff --git a/mispr/__init__.py b/mispr/__init__.py
@@ -1 +1 @@
-__version__ = "0.0.3"
+__version__ = "0.0.4"
diff --git a/mispr/common/pubchem.py b/mispr/common/pubchem.py
@@ -15,7 +15,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Aug 2022"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 
 class PubChemRunner:

diff --git a/mispr/gaussian/database.py b/mispr/gaussian/database.py
@@ -28,7 +28,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger()
 ch = logging.StreamHandler(stream=sys.stdout)

diff --git a/mispr/gaussian/firetasks/geo_transformation.py b/mispr/gaussian/firetasks/geo_transformation.py
@@ -26,7 +26,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/gaussian/firetasks/parse_outputs.py b/mispr/gaussian/firetasks/parse_outputs.py
@@ -48,7 +48,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/gaussian/firetasks/run_calc.py b/mispr/gaussian/firetasks/run_calc.py
@@ -35,7 +35,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/gaussian/firetasks/write_inputs.py b/mispr/gaussian/firetasks/write_inputs.py
@@ -20,7 +20,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 
 @explicit_serialize

diff --git a/mispr/gaussian/fireworks/break_mol.py b/mispr/gaussian/fireworks/break_mol.py
@@ -18,7 +18,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/gaussian/fireworks/core.py b/mispr/gaussian/fireworks/core.py
@@ -18,7 +18,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/gaussian/utilities/db_utilities.py b/mispr/gaussian/utilities/db_utilities.py
@@ -15,7 +15,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/gaussian/utilities/dbdoc.py b/mispr/gaussian/utilities/dbdoc.py
@@ -17,7 +17,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/gaussian/utilities/files.py b/mispr/gaussian/utilities/files.py
@@ -11,7 +11,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/gaussian/utilities/fw_utilities.py b/mispr/gaussian/utilities/fw_utilities.py
@@ -16,7 +16,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 __credits__ = "Anubhav Jain, Kiran Mathew"
 
 logger = logging.getLogger(__name__)

diff --git a/mispr/gaussian/utilities/gout.py b/mispr/gaussian/utilities/gout.py
@@ -20,7 +20,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/gaussian/utilities/inputs.py b/mispr/gaussian/utilities/inputs.py
@@ -14,7 +14,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/gaussian/utilities/metadata.py b/mispr/gaussian/utilities/metadata.py
@@ -15,7 +15,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/gaussian/utilities/misc.py b/mispr/gaussian/utilities/misc.py
@@ -10,7 +10,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/gaussian/utilities/mol.py b/mispr/gaussian/utilities/mol.py
@@ -23,7 +23,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/gaussian/utilities/rdkit.py b/mispr/gaussian/utilities/rdkit.py
@@ -14,7 +14,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/gaussian/workflows/base/bde.py b/mispr/gaussian/workflows/base/bde.py
@@ -19,7 +19,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 
 def get_bde(

diff --git a/mispr/gaussian/workflows/base/binding_energy.py b/mispr/gaussian/workflows/base/binding_energy.py
@@ -18,7 +18,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 
 logger = logging.getLogger(__name__)

diff --git a/mispr/gaussian/workflows/base/core.py b/mispr/gaussian/workflows/base/core.py
@@ -20,7 +20,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/gaussian/workflows/base/esp.py b/mispr/gaussian/workflows/base/esp.py
@@ -20,7 +20,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/gaussian/workflows/base/ip_ea.py b/mispr/gaussian/workflows/base/ip_ea.py
@@ -24,7 +24,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/gaussian/workflows/base/nmr.py b/mispr/gaussian/workflows/base/nmr.py
@@ -20,7 +20,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Jan 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 
 logger = logging.getLogger(__name__)

diff --git a/mispr/hybrid/workflows/core.py b/mispr/hybrid/workflows/core.py
@@ -20,7 +20,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Oct 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 
 def run_hybrid_calcs(

diff --git a/mispr/hybrid/workflows/nmr.py b/mispr/hybrid/workflows/nmr.py
@@ -23,7 +23,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Oct 2021"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 
 def get_solvation_structures_nmr(

diff --git a/mispr/lammps/database.py b/mispr/lammps/database.py
@@ -23,7 +23,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Apr 2020"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger()
 ch = logging.StreamHandler(stream=sys.stdout)

diff --git a/mispr/lammps/firetasks/parse_outputs.py b/mispr/lammps/firetasks/parse_outputs.py
@@ -51,7 +51,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Apr 2020"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/lammps/firetasks/run.py b/mispr/lammps/firetasks/run.py
@@ -29,7 +29,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Apr 2020"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/lammps/firetasks/write_inputs.py b/mispr/lammps/firetasks/write_inputs.py
@@ -28,7 +28,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Apr 2020"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/lammps/fireworks/core.py b/mispr/lammps/fireworks/core.py
@@ -33,7 +33,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Apr 2020"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/lammps/utilities/opls.py b/mispr/lammps/utilities/opls.py
@@ -22,7 +22,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Aug 2022"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 logger = logging.getLogger(__name__)
 

diff --git a/mispr/lammps/utilities/utilities.py b/mispr/lammps/utilities/utilities.py
@@ -19,7 +19,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Apr 2020"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 
 def add_ff_labels_to_BADI_lists(ff_list, label):

diff --git a/mispr/lammps/workflows/base.py b/mispr/lammps/workflows/base.py
@@ -33,7 +33,7 @@
 __email__ = "[email protected]"
 __status__ = "Development"
 __date__ = "Apr 2020"
-__version__ = "0.0.3"
+__version__ = "0.0.4"
 
 
 def lammps_data_fws(

diff --git a/setup.py b/setup.py
@@ -6,7 +6,7 @@
 
 setuptools.setup(
     name="mispr",
-    version="0.0.3",
+    version="0.0.4",
     author="Rasha Atwi, Matthew Bliss",
     author_email="[email protected], [email protected]",
     description="mispr contains FireWorks workflows for Materials Science",