orto 1.7.0__tar.gz → 1.7.1__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 (24) hide show
  1. {orto-1.7.0 → orto-1.7.1}/PKG-INFO +1 -1
  2. orto-1.7.1/orto/__version__.py +1 -0
  3. {orto-1.7.0 → orto-1.7.1}/orto/cli.py +5 -5
  4. {orto-1.7.0 → orto-1.7.1}/orto.egg-info/PKG-INFO +1 -1
  5. {orto-1.7.0 → orto-1.7.1}/setup.py +1 -1
  6. orto-1.7.0/orto/__version__.py +0 -1
  7. {orto-1.7.0 → orto-1.7.1}/LICENSE +0 -0
  8. {orto-1.7.0 → orto-1.7.1}/README.md +0 -0
  9. {orto-1.7.0 → orto-1.7.1}/orto/__init__.py +0 -0
  10. {orto-1.7.0 → orto-1.7.1}/orto/constants.py +0 -0
  11. {orto-1.7.0 → orto-1.7.1}/orto/data.py +0 -0
  12. {orto-1.7.0 → orto-1.7.1}/orto/exceptions.py +0 -0
  13. {orto-1.7.0 → orto-1.7.1}/orto/extractor.py +0 -0
  14. {orto-1.7.0 → orto-1.7.1}/orto/input.py +0 -0
  15. {orto-1.7.0 → orto-1.7.1}/orto/job.py +0 -0
  16. {orto-1.7.0 → orto-1.7.1}/orto/plotter.py +0 -0
  17. {orto-1.7.0 → orto-1.7.1}/orto/utils.py +0 -0
  18. {orto-1.7.0 → orto-1.7.1}/orto.egg-info/SOURCES.txt +0 -0
  19. {orto-1.7.0 → orto-1.7.1}/orto.egg-info/dependency_links.txt +0 -0
  20. {orto-1.7.0 → orto-1.7.1}/orto.egg-info/entry_points.txt +0 -0
  21. {orto-1.7.0 → orto-1.7.1}/orto.egg-info/requires.txt +0 -0
  22. {orto-1.7.0 → orto-1.7.1}/orto.egg-info/top_level.txt +0 -0
  23. {orto-1.7.0 → orto-1.7.1}/pyproject.toml +0 -0
  24. {orto-1.7.0 → orto-1.7.1}/setup.cfg +0 -0
{orto-1.7.0 → orto-1.7.1}/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: 1.7.0
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+ Version: 1.7.1
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  Summary: A package to make life easier when performing Orca calculations.
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  Home-page: https://orto.kragskow.group
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  Author: Jon Kragskow
orto-1.7.1/orto/__version__.py ADDED
@@ -0,0 +1 @@
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+ __version__ = '1.7.1'
{orto-1.7.0 → orto-1.7.1}/orto/cli.py RENAMED
@@ -942,7 +942,7 @@ def plot_abs_func(uargs, save_data_only=False):
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  if save_data_only:
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  # Save spectrum data to file
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  abs_data.save_spectrum_data(
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- f'absorption_spectrum_{output_file}.csv',
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+ f'absorption_spectrum_{output_file.stem}.csv',
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  comments='Data from {}\nfwhm={}, lineshape={}\nintensities={}'.format( # noqa
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  output_file,
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  uargs.linewidth,
@@ -951,18 +951,18 @@ def plot_abs_func(uargs, save_data_only=False):
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  )
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  )
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  abs_data.save_transition_data(
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- f'transition_data_{output_file}.csv',
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+ f'transition_data_{output_file.stem}.csv',
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  comments='Data from {}\nintensities={}'.format(
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  output_file,
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  uargs.intensities
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  )
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  )
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  ut.cprint(
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- f'Saved absorption data to absorption_spectrum_{output_file}.csv', # noqa
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+ f'Saved absorption data to absorption_spectrum_{output_file.stem}.csv', # noqa
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  'cyan'
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  )
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  ut.cprint(
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- f'Saved absorption spectrum data to transition_data_{output_file}.csv', # noqa
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+ f'Saved absorption spectrum data to transition_data_{output_file.stem}.csv', # noqa
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  'cyan'
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  )
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  else:
@@ -987,7 +987,7 @@ def plot_abs_func(uargs, save_data_only=False):
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  if not save_data_only:
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  if _SAVE_CONV[uargs.plot]:
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- savename = f'absorption_spectrum_{output_file}.png'
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+ savename = f'absorption_spectrum_{output_file.stem}.png'
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  plt.savefig(savename, dpi=500)
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  ut.cprint(f'Saved image to {savename}', 'cyan')
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{orto-1.7.0 → orto-1.7.1}/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: 1.7.0
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+ Version: 1.7.1
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  Summary: A package to make life easier when performing Orca calculations.
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  Home-page: https://orto.kragskow.group
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  Author: Jon Kragskow
{orto-1.7.0 → orto-1.7.1}/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__ = '1.7.0'
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+ __version__ = '1.7.1'
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  setuptools.setup(
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  name='orto',
orto-1.7.0/orto/__version__.py DELETED
@@ -1 +0,0 @@
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- __version__ = '1.7.0'
{orto-1.7.0 → orto-1.7.1}/LICENSE RENAMED
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{orto-1.7.0 → orto-1.7.1}/README.md RENAMED
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{orto-1.7.0 → orto-1.7.1}/orto/__init__.py RENAMED
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{orto-1.7.0 → orto-1.7.1}/orto/constants.py RENAMED
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{orto-1.7.0 → orto-1.7.1}/orto/data.py RENAMED
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{orto-1.7.0 → orto-1.7.1}/orto/exceptions.py RENAMED
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{orto-1.7.0 → orto-1.7.1}/orto/extractor.py RENAMED
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{orto-1.7.0 → orto-1.7.1}/orto/input.py RENAMED
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{orto-1.7.0 → orto-1.7.1}/orto/job.py RENAMED
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{orto-1.7.0 → orto-1.7.1}/orto/plotter.py RENAMED
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{orto-1.7.0 → orto-1.7.1}/orto/utils.py RENAMED
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{orto-1.7.0 → orto-1.7.1}/orto.egg-info/SOURCES.txt RENAMED
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{orto-1.7.0 → orto-1.7.1}/orto.egg-info/requires.txt RENAMED
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{orto-1.7.0 → orto-1.7.1}/orto.egg-info/top_level.txt RENAMED
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{orto-1.7.0 → orto-1.7.1}/pyproject.toml RENAMED
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{orto-1.7.0 → orto-1.7.1}/setup.cfg RENAMED
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