orto 1.0.4__py3-none-any.whl → 1.0.6__py3-none-any.whl

orto/__version__.py

@@ -1 +1 @@
-__version__ = '1.0.4'
+__version__ = '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/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.dist-info → orto-1.0.6.dist-info}/METADATA

@@ -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.dist-info → orto-1.0.6.dist-info}/RECORD

@@ -1,15 +1,15 @@
 orto/__init__.py,sha256=IedlltYr3qYZxChNUdz62qogXA9Pos_MUvXdGXqAa0E,41
-orto/__version__.py,sha256=thGZHY6pLPhJc6CwYBjUaQ6pGxLhwPMp_pjoYsiwvI4,22
-orto/cli.py,sha256=yckaw1kryADOWz-NZPzXpXYTp8L9X89TVqUErfg3RsY,61241
+orto/__version__.py,sha256=iNeZ6LZ9iCV_ugsqAh5K1fFqbKkfU8o3NbLYBWI3m1I,22
+orto/cli.py,sha256=S05ypFp4NEv1ZVaa4xTSz_oTrAeVwpL1rd8qNRviz8A,61349
 orto/constants.py,sha256=2obWYg306Lce4U9Qs4MHg1yZq7SHFkazG-cnkD5svpo,343
 orto/exceptions.py,sha256=D7oNeAEGeJNt5thzt6PaCn5FY6JcbJOWUE1N1LVhhuE,159
 orto/extractor.py,sha256=tO2oFf6Cgwdnh_m1v8r1rXQO2_FL7s-1KBqLPy6zNco,67384
-orto/input.py,sha256=cVhApyjCbqIDA0uRGqmt3UwKEn7djPjSWob70Ghg9fw,7060
+orto/input.py,sha256=DGWG0IQ_QS9RCm4BlgFPyt4_WW6Tz9k2Mybwd1O9SJo,7003
 orto/job.py,sha256=SM0nlc_bqhhPvfuuykhMvaUnkwC3Gp-6RvYw_a0TyGc,5855
 orto/plotter.py,sha256=ICrO03T_HGe-H1XKZ2qzsKYdPY44E0PKiXqIQQawd7I,15633
 orto/utils.py,sha256=gVfGplkfc6xGYgLMi_7I_yAdWG-QKRaqQdy9v5F4Mck,7279
-orto-1.0.4.dist-info/METADATA,sha256=lluzNRekjQpJx9bJr2Nly8UmDOdaYEzB63p-BVS53u8,1140
-orto-1.0.4.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-orto-1.0.4.dist-info/entry_points.txt,sha256=HXenCglMp_03JkN34pK2phkjXK9CFcXTGHKv5QaVY8I,39
-orto-1.0.4.dist-info/top_level.txt,sha256=hQ-z28gTN_FZ2B5Kiwxr_9cUTcCoib9W5HjbkceDXw4,5
-orto-1.0.4.dist-info/RECORD,,
+orto-1.0.6.dist-info/METADATA,sha256=CxH6biskRO90R3ezsXOGAQiViTuYV0uRWnoTQ6PrnYw,1140
+orto-1.0.6.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+orto-1.0.6.dist-info/entry_points.txt,sha256=HXenCglMp_03JkN34pK2phkjXK9CFcXTGHKv5QaVY8I,39
+orto-1.0.6.dist-info/top_level.txt,sha256=hQ-z28gTN_FZ2B5Kiwxr_9cUTcCoib9W5HjbkceDXw4,5
+orto-1.0.6.dist-info/RECORD,,