orto 1.1.0__tar.gz → 1.2.0__tar.gz

{orto-1.1.0 → orto-1.2.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: orto
-Version: 1.1.0
+Version: 1.2.0
 Summary: A package to make life easier when performing Orca calculations.
 Home-page: https://orto.kragskow.group
 Author: Jon Kragskow
@@ -15,7 +15,7 @@ Description-Content-Type: text/markdown
 Requires-Dist: numpy>=2.1.2
 Requires-Dist: xyz_py>=5.13.1
 Requires-Dist: matplotlib>=3.9.2
-Requires-Dist: extto>=1.0.0
+Requires-Dist: extto>=1.0.1
 Requires-Dist: pandas>=2.2.3
 Requires-Dist: subto>=0.1.1
 Requires-Dist: python-docx>=1.1.2

orto-1.2.0/orto/__version__.py

@@ -0,0 +1 @@
+__version__ = '1.2.0'

{orto-1.1.0 → orto-1.2.0}/orto/cli.py

@@ -857,9 +857,22 @@ def extract_orbs_func(uargs, save=True) -> None:
                 dtype=int
             )
         ])
+    elif uargs.num is not None:
+        keep = uargs.num
     else:
         keep = range(len(contributions))
 
+    # Remove orbital indices which do not exist
+    keep = [val for val in keep if val < len(contributions)]
+
+    if not len(keep):
+        ut.red_exit(
+            (
+                r'Selected orbital indices do not exist!'
+                f'\nNORBS = {len(contributions):d}'
+            )
+        )
+
     contributions = contributions.loc[:, keep]
 
     # Remove contributions from unwanted orbitals
@@ -2080,13 +2093,37 @@ def read_args(arg_list=None):
         )
     )
 
+    def gte_zero(x):
+        '''
+        Custom type for argparse to ensure that the input
+        \nis greater than or equal to zero
+        '''
+        value = int(x)
+        if value < 0:
+            raise argparse.ArgumentTypeError(
+                f'{x} is not a valid index (must be >= 0)'
+            )
+        return value
+
+    orb_group.add_argument(
+        '-n',
+        '--num',
+        nargs='+',
+        type=gte_zero,
+        metavar='NUMBER',
+        default=None,
+        help=(
+            'Print specified orbitals using index starting from 0\n'
+            '(same as Orca)\n'
+        )
+    )
+
     orb_group.add_argument(
         '-hl',
         '--homo_lumo',
         nargs='?',
         type=int,
         metavar='NUMBER',
-        const=0,
         default=None,
         help=(
             'Print specified number of orbitals either side of HOMO and LUMO'

{orto-1.1.0 → orto-1.2.0}/orto.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: orto
-Version: 1.1.0
+Version: 1.2.0
 Summary: A package to make life easier when performing Orca calculations.
 Home-page: https://orto.kragskow.group
 Author: Jon Kragskow
@@ -15,7 +15,7 @@ Description-Content-Type: text/markdown
 Requires-Dist: numpy>=2.1.2
 Requires-Dist: xyz_py>=5.13.1
 Requires-Dist: matplotlib>=3.9.2
-Requires-Dist: extto>=1.0.0
+Requires-Dist: extto>=1.0.1
 Requires-Dist: pandas>=2.2.3
 Requires-Dist: subto>=0.1.1
 Requires-Dist: python-docx>=1.1.2

{orto-1.1.0 → orto-1.2.0}/orto.egg-info/requires.txt

@@ -1,7 +1,7 @@
 numpy>=2.1.2
 xyz_py>=5.13.1
 matplotlib>=3.9.2
-extto>=1.0.0
+extto>=1.0.1
 pandas>=2.2.3
 subto>=0.1.1
 python-docx>=1.1.2

{orto-1.1.0 → orto-1.2.0}/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__ = '1.1.0'
+__version__ = '1.2.0'
 
 setuptools.setup(
     name='orto',
@@ -35,7 +35,7 @@ setuptools.setup(
         'numpy>=2.1.2',
         'xyz_py>=5.13.1',
         'matplotlib>=3.9.2',
-        'extto>=1.0.0',
+        'extto>=1.0.1',
         'pandas>=2.2.3',
         'subto>=0.1.1',
         'python-docx>=1.1.2'

orto-1.1.0/orto/__version__.py

@@ -1 +0,0 @@
-__version__ = '1.1.0'