orto 0.26.1__py3-none-any.whl → 0.26.3__py3-none-any.whl

orto/__version__.py

@@ -1 +1 @@
-__version__ = '0.26.1'
+__version__ = '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.dist-info → orto-0.26.3.dist-info}/METADATA

@@ -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.dist-info → orto-0.26.3.dist-info}/RECORD

@@ -1,13 +1,13 @@
 orto/__init__.py,sha256=iSR4TAfpJn1_mwTnnncgwmWBz3q_ImdmhnOORKcOvE0,63
-orto/__version__.py,sha256=ETW1KUvXcKPocfR8oqFVOl2UoxVGnBdqQHPWngZJk_g,23
-orto/cli.py,sha256=VuPnxYLlj4CCjZqmmROXao4uiaUtecvo67faphurw2Q,59383
+orto/__version__.py,sha256=2FwstevkfcPI8LAlvZ09KlLyS7-7r6zK6p3zBeY2Ms8,23
+orto/cli.py,sha256=dtFxOCyLl-onr9fr89r3frbrRWe3El7EurN85c_FYNY,59385
 orto/extractor.py,sha256=Gr3qnwHh77zrDrIe_RD8S2Lq5RXjLCa-B3SYM4PyskU,66298
 orto/input.py,sha256=UMYNPGeqOCNKvPYJVfVS2JU7Ost_xM1ZG28t5f9-Er0,7084
 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-0.26.1.dist-info/METADATA,sha256=i5d5W0asbyjpZtO7zzehpPJrNiQgIKWWVMjOpjxXoRw,1165
-orto-0.26.1.dist-info/WHEEL,sha256=Nw36Djuh_5VDukK0H78QzOX-_FQEo6V37m3nkm96gtU,91
-orto-0.26.1.dist-info/entry_points.txt,sha256=HXenCglMp_03JkN34pK2phkjXK9CFcXTGHKv5QaVY8I,39
-orto-0.26.1.dist-info/top_level.txt,sha256=hQ-z28gTN_FZ2B5Kiwxr_9cUTcCoib9W5HjbkceDXw4,5
-orto-0.26.1.dist-info/RECORD,,
+orto-0.26.3.dist-info/METADATA,sha256=LSdKlscqgLHhAMYW6ZWoDl8G_9D6a94VCrj2fVtZ_cc,1141
+orto-0.26.3.dist-info/WHEEL,sha256=Nw36Djuh_5VDukK0H78QzOX-_FQEo6V37m3nkm96gtU,91
+orto-0.26.3.dist-info/entry_points.txt,sha256=HXenCglMp_03JkN34pK2phkjXK9CFcXTGHKv5QaVY8I,39
+orto-0.26.3.dist-info/top_level.txt,sha256=hQ-z28gTN_FZ2B5Kiwxr_9cUTcCoib9W5HjbkceDXw4,5
+orto-0.26.3.dist-info/RECORD,,