orto 0.26.1__tar.gz → 0.26.3__tar.gz

{orto-0.26.1 → orto-0.26.3}/PKG-INFO

@@ -1,12 +1,12 @@
 Metadata-Version: 2.4
 Name: orto
-Version: 0.26.1
+Version: 0.26.3
 Summary: A package to make life easier when performing Orca calculations.
-Home-page: https://gitlab.com/kragskow-group/orto
+Home-page: https://orto.kragskow.group
 Author: Jon Kragskow
 Author-email: jgck20@bath.ac.uk
 Project-URL: Bug Tracker, https://gitlab.com/kragskow-group/orto/issues
-Project-URL: Documentation, https://www.kragskow.dev/orto/index.html
+Project-URL: Documentation, https://orto.kragskow.group
 Classifier: Programming Language :: Python :: 3
 Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
 Classifier: Operating System :: OS Independent

orto-0.26.3/orto/__version__.py

@@ -0,0 +1 @@
+__version__ = '0.26.3'

{orto-0.26.1 → orto-0.26.3}/orto/cli.py

@@ -242,7 +242,7 @@ def extract_gmatrix_func(uargs, save=True):
         with open(out_name, 'w') as f:
             for it, data in enumerate(all_data):
                 if len(all_data) > 1:
-                    f.write(f'Section {it + 1:d}')
+                    f.write(f'Section {it + 1:d}\n')
                 for key, val in data.items():
                     f.write(f'{key}:\n')
                     f.write(str(val).replace('[', '').replace(']', ''))
@@ -1151,7 +1151,7 @@ def plot_ailft_func(uargs) -> None:
         plotter.plot_ailft_orb_energies(
             dataframe['energies (cm^-1)'] * convs[uargs.units],
             groups=uargs.groups,
-            occupancies=uargs.occupancies,
+            occupations=uargs.occupancies,
             # labels=mm_orbnames, # convert these to %ages
             window_title=f'AI-LFT orbitals from {uargs.output_file}',
             y_unit=unit_labels[uargs.units],

{orto-0.26.1 → orto-0.26.3}/orto.egg-info/PKG-INFO

@@ -1,12 +1,12 @@
 Metadata-Version: 2.4
 Name: orto
-Version: 0.26.1
+Version: 0.26.3
 Summary: A package to make life easier when performing Orca calculations.
-Home-page: https://gitlab.com/kragskow-group/orto
+Home-page: https://orto.kragskow.group
 Author: Jon Kragskow
 Author-email: jgck20@bath.ac.uk
 Project-URL: Bug Tracker, https://gitlab.com/kragskow-group/orto/issues
-Project-URL: Documentation, https://www.kragskow.dev/orto/index.html
+Project-URL: Documentation, https://orto.kragskow.group
 Classifier: Programming Language :: Python :: 3
 Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
 Classifier: Operating System :: OS Independent

{orto-0.26.1 → orto-0.26.3}/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__ = '0.26.1'
+__version__ = '0.26.3'
 
 setuptools.setup(
     name='orto',
@@ -18,10 +18,10 @@ setuptools.setup(
     description='A package to make life easier when performing Orca calculations.', # noqa
     long_description=long_description,
     long_description_content_type='text/markdown',
-    url='https://gitlab.com/kragskow-group/orto',
+    url='https://orto.kragskow.group',
     project_urls={
         'Bug Tracker': 'https://gitlab.com/kragskow-group/orto/issues',
-        'Documentation': 'https://www.kragskow.dev/orto/index.html'
+        'Documentation': 'https://orto.kragskow.group'
     },
     classifiers=[
         'Programming Language :: Python :: 3',

orto-0.26.1/orto/__version__.py

@@ -1 +0,0 @@
-__version__ = '0.26.1'