orto 1.1.0__py3-none-any.whl → 1.2.0__py3-none-any.whl

orto/__version__.py

@@ -1 +1 @@
-__version__ = '1.1.0'
+__version__ = '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.dist-info → orto-1.2.0.dist-info}/METADATA

@@ -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.dist-info → orto-1.2.0.dist-info}/RECORD

@@ -1,6 +1,6 @@
 orto/__init__.py,sha256=IedlltYr3qYZxChNUdz62qogXA9Pos_MUvXdGXqAa0E,41
-orto/__version__.py,sha256=b6-WiVk0Li5MaV2rBnHYl104TsouINojSWKqHDas0js,22
-orto/cli.py,sha256=ywJuTP9X_hyD4bEwxU5vVkLDQm4YJGsWaLZ8TFCNxeo,62167
+orto/__version__.py,sha256=U3f_Jgr3zpgiYG2kLcvcT05TQsVzN9Kktg_f3Q9OZFA,22
+orto/cli.py,sha256=AJEQtMXw4uODLZpTgiBu3jz5l6VDU9kSWc5r3e0Zxss,63122
 orto/constants.py,sha256=2obWYg306Lce4U9Qs4MHg1yZq7SHFkazG-cnkD5svpo,343
 orto/exceptions.py,sha256=D7oNeAEGeJNt5thzt6PaCn5FY6JcbJOWUE1N1LVhhuE,159
 orto/extractor.py,sha256=aeZK130lBIERS4Pj1jvTlxCwVB_AhFLUB16zQrDhcbM,67767
@@ -8,8 +8,8 @@ orto/input.py,sha256=N8JbySSVEC_qmXZ7ppJsZ7Z1qel6PfalGYRtnX1hJ6U,9900
 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-1.1.0.dist-info/METADATA,sha256=TfXaxaTmcxbT1fbq5yQI9r24aV_1g7P0cj4g9mZlxic,1140
-orto-1.1.0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-orto-1.1.0.dist-info/entry_points.txt,sha256=HXenCglMp_03JkN34pK2phkjXK9CFcXTGHKv5QaVY8I,39
-orto-1.1.0.dist-info/top_level.txt,sha256=hQ-z28gTN_FZ2B5Kiwxr_9cUTcCoib9W5HjbkceDXw4,5
-orto-1.1.0.dist-info/RECORD,,
+orto-1.2.0.dist-info/METADATA,sha256=rH_vzAEMyJpQc9mJ_3T_q8OeielkInXjdfxrQwIWGdE,1140
+orto-1.2.0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+orto-1.2.0.dist-info/entry_points.txt,sha256=HXenCglMp_03JkN34pK2phkjXK9CFcXTGHKv5QaVY8I,39
+orto-1.2.0.dist-info/top_level.txt,sha256=hQ-z28gTN_FZ2B5Kiwxr_9cUTcCoib9W5HjbkceDXw4,5
+orto-1.2.0.dist-info/RECORD,,