orto 1.0.3__tar.gz → 1.0.5__tar.gz

{orto-1.0.3 → orto-1.0.5}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: orto
-Version: 1.0.3
+Version: 1.0.5
 Summary: A package to make life easier when performing Orca calculations.
 Home-page: https://orto.kragskow.group
 Author: Jon Kragskow

{orto-1.0.3 → orto-1.0.5}/orto/__init__.py

@@ -1,4 +1,3 @@
-from orto.cli import *
 """
 orto is a package for using Orca
-"""
+"""

orto-1.0.5/orto/__version__.py

@@ -0,0 +1 @@
+__version__ = '1.0.5'

{orto-1.0.3 → orto-1.0.5}/orto/cli.py

@@ -872,13 +872,16 @@ def extract_orbs_func(uargs, save=True) -> None:
         # if no rows greater than threshold, skip
         if not len(mo[mo > uargs.threshold]):
             continue
-        print(f'MO #{mo_num} (Occ={occupancies[mo_num]}, E={energies[mo_num]: .5f}):') # noqa
         _output = ''
+        total = 0.
         for row, val in mo.items():
             if val > uargs.threshold and row[1] in uargs.elements:
                 _output += f'  {row[1]+str(row[0]):5} {row[2]:5} : {val:>5.1f} %\n' # noqa
+                total += val
         if len(_output):
+            print(f'MO #{mo_num} (Occ={occupancies[mo_num]}, E={energies[mo_num]: .5f}):') # noqa
             print(_output)
+            print(f'  Total:        {total:>5.1f} %\n')
 
     return
 

{orto-1.0.3 → orto-1.0.5}/orto.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: orto
-Version: 1.0.3
+Version: 1.0.5
 Summary: A package to make life easier when performing Orca calculations.
 Home-page: https://orto.kragskow.group
 Author: Jon Kragskow

{orto-1.0.3 → orto-1.0.5}/setup.py

@@ -8,7 +8,7 @@ Please see the `orto` documentation for more details.
 
 # DO NOT EDIT THIS NUMBER!
 # IT IS AUTOMATICALLY CHANGED BY python-semantic-release
-__version__ = '1.0.3'
+__version__ = '1.0.5'
 
 setuptools.setup(
     name='orto',

orto-1.0.3/orto/__version__.py

@@ -1 +0,0 @@
-__version__ = '1.0.3'