orto 0.26.0__tar.gz → 0.26.1__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (20) hide show
  1. {orto-0.26.0 → orto-0.26.1}/PKG-INFO +1 -1
  2. orto-0.26.1/orto/__version__.py +1 -0
  3. {orto-0.26.0 → orto-0.26.1}/orto/extractor.py +1 -0
  4. {orto-0.26.0 → orto-0.26.1}/orto.egg-info/PKG-INFO +1 -1
  5. {orto-0.26.0 → orto-0.26.1}/setup.py +1 -1
  6. orto-0.26.0/orto/__version__.py +0 -1
  7. {orto-0.26.0 → orto-0.26.1}/README.md +0 -0
  8. {orto-0.26.0 → orto-0.26.1}/orto/__init__.py +0 -0
  9. {orto-0.26.0 → orto-0.26.1}/orto/cli.py +0 -0
  10. {orto-0.26.0 → orto-0.26.1}/orto/input.py +0 -0
  11. {orto-0.26.0 → orto-0.26.1}/orto/job.py +0 -0
  12. {orto-0.26.0 → orto-0.26.1}/orto/plotter.py +0 -0
  13. {orto-0.26.0 → orto-0.26.1}/orto/utils.py +0 -0
  14. {orto-0.26.0 → orto-0.26.1}/orto.egg-info/SOURCES.txt +0 -0
  15. {orto-0.26.0 → orto-0.26.1}/orto.egg-info/dependency_links.txt +0 -0
  16. {orto-0.26.0 → orto-0.26.1}/orto.egg-info/entry_points.txt +0 -0
  17. {orto-0.26.0 → orto-0.26.1}/orto.egg-info/requires.txt +0 -0
  18. {orto-0.26.0 → orto-0.26.1}/orto.egg-info/top_level.txt +0 -0
  19. {orto-0.26.0 → orto-0.26.1}/pyproject.toml +0 -0
  20. {orto-0.26.0 → orto-0.26.1}/setup.cfg +0 -0
{orto-0.26.0 → orto-0.26.1}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: orto
3
- Version: 0.26.0
3
+ Version: 0.26.1
4
4
  Summary: A package to make life easier when performing Orca calculations.
5
5
  Home-page: https://gitlab.com/kragskow-group/orto
6
6
  Author: Jon Kragskow
orto-0.26.1/orto/__version__.py ADDED
@@ -0,0 +1 @@
1
+ __version__ = '0.26.1'
{orto-0.26.0 → orto-0.26.1}/orto/extractor.py RENAMED
@@ -574,6 +574,7 @@ class FrequencyExtractor(extto.BetweenExtractor):
574
574
 
575
575
  # Calculate A_e in units of m mol^-1
576
576
  ae = np.ones_like(wavenumbers)
577
+ ae[:n_zero] = 0
577
578
  ae *= sc.Avogadro / (12 * sc.epsilon_0 * sc.speed_of_light**2)
578
579
  ae[n_zero:] *= t[n_zero:] ** 2
579
580
  # and convert to km mol^-1
{orto-0.26.0 → orto-0.26.1}/orto.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: orto
3
- Version: 0.26.0
3
+ Version: 0.26.1
4
4
  Summary: A package to make life easier when performing Orca calculations.
5
5
  Home-page: https://gitlab.com/kragskow-group/orto
6
6
  Author: Jon Kragskow
{orto-0.26.0 → orto-0.26.1}/setup.py RENAMED
@@ -8,7 +8,7 @@ Please see the `orto` documentation for more details.
8
8
 
9
9
  # DO NOT EDIT THIS NUMBER!
10
10
  # IT IS AUTOMATICALLY CHANGED BY python-semantic-release
11
- __version__ = '0.26.0'
11
+ __version__ = '0.26.1'
12
12
 
13
13
  setuptools.setup(
14
14
  name='orto',
orto-0.26.0/orto/__version__.py DELETED
@@ -1 +0,0 @@
1
- __version__ = '0.26.0'
{orto-0.26.0 → orto-0.26.1}/README.md RENAMED
File without changes
{orto-0.26.0 → orto-0.26.1}/orto/__init__.py RENAMED
File without changes
{orto-0.26.0 → orto-0.26.1}/orto/cli.py RENAMED
File without changes
{orto-0.26.0 → orto-0.26.1}/orto/input.py RENAMED
File without changes
{orto-0.26.0 → orto-0.26.1}/orto/job.py RENAMED
File without changes
{orto-0.26.0 → orto-0.26.1}/orto/plotter.py RENAMED
File without changes
{orto-0.26.0 → orto-0.26.1}/orto/utils.py RENAMED
File without changes
{orto-0.26.0 → orto-0.26.1}/orto.egg-info/SOURCES.txt RENAMED
File without changes
{orto-0.26.0 → orto-0.26.1}/orto.egg-info/requires.txt RENAMED
File without changes
{orto-0.26.0 → orto-0.26.1}/orto.egg-info/top_level.txt RENAMED
File without changes
{orto-0.26.0 → orto-0.26.1}/pyproject.toml RENAMED
File without changes
{orto-0.26.0 → orto-0.26.1}/setup.cfg RENAMED
File without changes