orto 1.0.4__tar.gz → 1.0.6__tar.gz

{orto-1.0.4 → orto-1.0.6}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: orto
-Version: 1.0.4
+Version: 1.0.6
 Summary: A package to make life easier when performing Orca calculations.
 Home-page: https://orto.kragskow.group
 Author: Jon Kragskow

orto-1.0.6/orto/__version__.py

@@ -0,0 +1 @@
+__version__ = '1.0.6'

{orto-1.0.4 → orto-1.0.6}/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-1.0.4 → orto-1.0.6}/orto/input.py

@@ -45,17 +45,17 @@ def get_nprocs(file_name: str | Path) -> int:
         )
 
     # Check for PALX in simple input
-    if 'pal' in simple[0].lower():
-        # and extract nprocs if found
-        _palprocs = re.findall(
-            r'PAL(\d+)',
-            simple[0],
-            flags=re.IGNORECASE)
+    pal_simple = re.findall(
+        r'PAL(\d+)',
+        simple[0],
+        flags=re.IGNORECASE
+    )
+    if len(pal_simple):
         # Set to zero if not found
-        if _palprocs is None:
+        if pal_simple is None:
             _palprocs = 0
         else:
-            _palprocs = int(_palprocs[0])
+            _palprocs = int(pal_simple[0])
             # check if power of 2
             if not np.log2(_palprocs).is_integer():
                 ut.red_exit(

{orto-1.0.4 → orto-1.0.6}/orto.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: orto
-Version: 1.0.4
+Version: 1.0.6
 Summary: A package to make life easier when performing Orca calculations.
 Home-page: https://orto.kragskow.group
 Author: Jon Kragskow

{orto-1.0.4 → orto-1.0.6}/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__ = '1.0.4'
+__version__ = '1.0.6'
 
 setuptools.setup(
     name='orto',

orto-1.0.4/orto/__version__.py

@@ -1 +0,0 @@
-__version__ = '1.0.4'