orto 0.26.0__tar.gz → 0.26.2__tar.gz

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Files changed (20) hide show
  1. {orto-0.26.0 → orto-0.26.2}/PKG-INFO +1 -1
  2. orto-0.26.2/orto/__version__.py +1 -0
  3. {orto-0.26.0 → orto-0.26.2}/orto/cli.py +1 -1
  4. {orto-0.26.0 → orto-0.26.2}/orto/extractor.py +1 -0
  5. {orto-0.26.0 → orto-0.26.2}/orto.egg-info/PKG-INFO +1 -1
  6. {orto-0.26.0 → orto-0.26.2}/setup.py +1 -1
  7. orto-0.26.0/orto/__version__.py +0 -1
  8. {orto-0.26.0 → orto-0.26.2}/README.md +0 -0
  9. {orto-0.26.0 → orto-0.26.2}/orto/__init__.py +0 -0
  10. {orto-0.26.0 → orto-0.26.2}/orto/input.py +0 -0
  11. {orto-0.26.0 → orto-0.26.2}/orto/job.py +0 -0
  12. {orto-0.26.0 → orto-0.26.2}/orto/plotter.py +0 -0
  13. {orto-0.26.0 → orto-0.26.2}/orto/utils.py +0 -0
  14. {orto-0.26.0 → orto-0.26.2}/orto.egg-info/SOURCES.txt +0 -0
  15. {orto-0.26.0 → orto-0.26.2}/orto.egg-info/dependency_links.txt +0 -0
  16. {orto-0.26.0 → orto-0.26.2}/orto.egg-info/entry_points.txt +0 -0
  17. {orto-0.26.0 → orto-0.26.2}/orto.egg-info/requires.txt +0 -0
  18. {orto-0.26.0 → orto-0.26.2}/orto.egg-info/top_level.txt +0 -0
  19. {orto-0.26.0 → orto-0.26.2}/pyproject.toml +0 -0
  20. {orto-0.26.0 → orto-0.26.2}/setup.cfg +0 -0
{orto-0.26.0 → orto-0.26.2}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: orto
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- Version: 0.26.0
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+ Version: 0.26.2
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  Summary: A package to make life easier when performing Orca calculations.
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  Home-page: https://gitlab.com/kragskow-group/orto
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  Author: Jon Kragskow
orto-0.26.2/orto/__version__.py ADDED
@@ -0,0 +1 @@
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+ __version__ = '0.26.2'
{orto-0.26.0 → orto-0.26.2}/orto/cli.py RENAMED
@@ -1151,7 +1151,7 @@ def plot_ailft_func(uargs) -> None:
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  plotter.plot_ailft_orb_energies(
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  dataframe['energies (cm^-1)'] * convs[uargs.units],
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  groups=uargs.groups,
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- occupancies=uargs.occupancies,
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+ occupations=uargs.occupancies,
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  # labels=mm_orbnames, # convert these to %ages
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  window_title=f'AI-LFT orbitals from {uargs.output_file}',
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  y_unit=unit_labels[uargs.units],
{orto-0.26.0 → orto-0.26.2}/orto/extractor.py RENAMED
@@ -574,6 +574,7 @@ class FrequencyExtractor(extto.BetweenExtractor):
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  # Calculate A_e in units of m mol^-1
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  ae = np.ones_like(wavenumbers)
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+ ae[:n_zero] = 0
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  ae *= sc.Avogadro / (12 * sc.epsilon_0 * sc.speed_of_light**2)
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  ae[n_zero:] *= t[n_zero:] ** 2
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  # and convert to km mol^-1
{orto-0.26.0 → orto-0.26.2}/orto.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: orto
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- Version: 0.26.0
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+ Version: 0.26.2
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  Summary: A package to make life easier when performing Orca calculations.
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  Home-page: https://gitlab.com/kragskow-group/orto
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  Author: Jon Kragskow
{orto-0.26.0 → orto-0.26.2}/setup.py RENAMED
@@ -8,7 +8,7 @@ Please see the `orto` documentation for more details.
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  # DO NOT EDIT THIS NUMBER!
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  # IT IS AUTOMATICALLY CHANGED BY python-semantic-release
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- __version__ = '0.26.0'
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+ __version__ = '0.26.2'
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  setuptools.setup(
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  name='orto',
orto-0.26.0/orto/__version__.py DELETED
@@ -1 +0,0 @@
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- __version__ = '0.26.0'
{orto-0.26.0 → orto-0.26.2}/README.md RENAMED
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{orto-0.26.0 → orto-0.26.2}/orto/__init__.py RENAMED
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{orto-0.26.0 → orto-0.26.2}/orto/input.py RENAMED
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{orto-0.26.0 → orto-0.26.2}/orto/job.py RENAMED
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{orto-0.26.0 → orto-0.26.2}/orto/plotter.py RENAMED
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{orto-0.26.0 → orto-0.26.2}/orto/utils.py RENAMED
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{orto-0.26.0 → orto-0.26.2}/orto.egg-info/SOURCES.txt RENAMED
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{orto-0.26.0 → orto-0.26.2}/orto.egg-info/requires.txt RENAMED
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{orto-0.26.0 → orto-0.26.2}/orto.egg-info/top_level.txt RENAMED
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{orto-0.26.0 → orto-0.26.2}/pyproject.toml RENAMED
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{orto-0.26.0 → orto-0.26.2}/setup.cfg RENAMED
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