calphy 1.3.7__tar.gz → 1.3.8__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 (35) hide show
  1. {calphy-1.3.7/calphy.egg-info → calphy-1.3.8}/PKG-INFO +1 -1
  2. {calphy-1.3.7 → calphy-1.3.8}/calphy/__init__.py +1 -1
  3. {calphy-1.3.7 → calphy-1.3.8}/calphy/input.py +1 -1
  4. {calphy-1.3.7 → calphy-1.3.8}/calphy/phase_diagram.py +3 -1
  5. {calphy-1.3.7 → calphy-1.3.8}/calphy/scheduler.py +1 -1
  6. {calphy-1.3.7 → calphy-1.3.8/calphy.egg-info}/PKG-INFO +1 -1
  7. {calphy-1.3.7 → calphy-1.3.8}/setup.py +1 -1
  8. {calphy-1.3.7 → calphy-1.3.8}/LICENSE +0 -0
  9. {calphy-1.3.7 → calphy-1.3.8}/MANIFEST.in +0 -0
  10. {calphy-1.3.7 → calphy-1.3.8}/README.md +0 -0
  11. {calphy-1.3.7 → calphy-1.3.8}/calphy/alchemy.py +0 -0
  12. {calphy-1.3.7 → calphy-1.3.8}/calphy/clitools.py +0 -0
  13. {calphy-1.3.7 → calphy-1.3.8}/calphy/composition_transformation.py +0 -0
  14. {calphy-1.3.7 → calphy-1.3.8}/calphy/errors.py +0 -0
  15. {calphy-1.3.7 → calphy-1.3.8}/calphy/helpers.py +0 -0
  16. {calphy-1.3.7 → calphy-1.3.8}/calphy/integrators.py +0 -0
  17. {calphy-1.3.7 → calphy-1.3.8}/calphy/kernel.py +0 -0
  18. {calphy-1.3.7 → calphy-1.3.8}/calphy/liquid.py +0 -0
  19. {calphy-1.3.7 → calphy-1.3.8}/calphy/phase.py +0 -0
  20. {calphy-1.3.7 → calphy-1.3.8}/calphy/queuekernel.py +0 -0
  21. {calphy-1.3.7 → calphy-1.3.8}/calphy/routines.py +0 -0
  22. {calphy-1.3.7 → calphy-1.3.8}/calphy/solid.py +0 -0
  23. {calphy-1.3.7 → calphy-1.3.8}/calphy/splines.py +0 -0
  24. {calphy-1.3.7 → calphy-1.3.8}/calphy/utils.py +0 -0
  25. {calphy-1.3.7 → calphy-1.3.8}/calphy.egg-info/SOURCES.txt +0 -0
  26. {calphy-1.3.7 → calphy-1.3.8}/calphy.egg-info/dependency_links.txt +0 -0
  27. {calphy-1.3.7 → calphy-1.3.8}/calphy.egg-info/entry_points.txt +0 -0
  28. {calphy-1.3.7 → calphy-1.3.8}/calphy.egg-info/not-zip-safe +0 -0
  29. {calphy-1.3.7 → calphy-1.3.8}/calphy.egg-info/requires.txt +0 -0
  30. {calphy-1.3.7 → calphy-1.3.8}/calphy.egg-info/top_level.txt +0 -0
  31. {calphy-1.3.7 → calphy-1.3.8}/setup.cfg +0 -0
  32. {calphy-1.3.7 → calphy-1.3.8}/tests/test_helpers.py +0 -0
  33. {calphy-1.3.7 → calphy-1.3.8}/tests/test_integrators.py +0 -0
  34. {calphy-1.3.7 → calphy-1.3.8}/tests/test_options.py +0 -0
  35. {calphy-1.3.7 → calphy-1.3.8}/tests/test_solid_methods.py +0 -0
{calphy-1.3.7/calphy.egg-info → calphy-1.3.8}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: calphy
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- Version: 1.3.7
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+ Version: 1.3.8
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  Summary: free energy calculation for python
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  Home-page: https://github.com/ICAMS/calphy
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  Author: Sarath Menon, Yury Lysogorskiy, Ralf Drautz
{calphy-1.3.7 → calphy-1.3.8}/calphy/__init__.py RENAMED
@@ -4,7 +4,7 @@ from calphy.solid import Solid
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  from calphy.alchemy import Alchemy
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  from calphy.routines import MeltingTemp
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- __version__ = "1.3.7"
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+ __version__ = "1.3.8"
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  def addtest(a,b):
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  return a+b
{calphy-1.3.7 → calphy-1.3.8}/calphy/input.py RENAMED
@@ -40,7 +40,7 @@ from pyscal3.core import structure_dict, element_dict, _make_crystal
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  from ase.io import read, write
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  import shutil
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- __version__ = "1.3.7"
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+ __version__ = "1.3.8"
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  def read_report(folder):
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  """
{calphy-1.3.7 → calphy-1.3.8}/calphy/phase_diagram.py RENAMED
@@ -329,6 +329,7 @@ def get_common_tangents(dict_list,
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  tangents = []
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  energies = []
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  tangent_colors = []
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+ phases = []
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  for d in dist:
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  t = [convex_x[sargs][d], convex_x[sargs][d+1]]
@@ -339,6 +340,7 @@ def get_common_tangents(dict_list,
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  tangents.append(t)
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  energies.append(e)
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  tangent_colors.append(color_dict[phase_str])
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+ phases.append(phase_str.split("-"))
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  if plot:
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  for d in dict_list:
@@ -347,7 +349,7 @@ def get_common_tangents(dict_list,
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  plt.plot(t, e, color="black", ls="dashed")
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  plt.ylim(top=0.0)
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- return np.array(tangents), np.array(energies), np.array(tangent_colors), color_dict
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+ return np.array(tangents), np.array(energies), np.array(tangent_colors), color_dict, np.array(phases)
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  def plot_phase_diagram(tangents, temperature,
{calphy-1.3.7 → calphy-1.3.8}/calphy/scheduler.py RENAMED
@@ -106,7 +106,7 @@ class SLURM:
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  for (key, val) in options.items():
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  if key in self.queueoptions.keys():
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  if val is not None:
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- if val is not "":
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+ if val != "":
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  self.queueoptions[key] = val
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  self.maincommand = ""
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{calphy-1.3.7 → calphy-1.3.8/calphy.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: calphy
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- Version: 1.3.7
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+ Version: 1.3.8
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  Summary: free energy calculation for python
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  Home-page: https://github.com/ICAMS/calphy
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  Author: Sarath Menon, Yury Lysogorskiy, Ralf Drautz
{calphy-1.3.7 → calphy-1.3.8}/setup.py RENAMED
@@ -53,7 +53,7 @@ setup(
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  packages=find_packages(include=['calphy', 'calphy.*']),
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  test_suite='tests',
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  url='https://github.com/ICAMS/calphy',
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- version='1.3.7',
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+ version='1.3.8',
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  zip_safe=False,
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  entry_points={
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  'console_scripts': [
{calphy-1.3.7 → calphy-1.3.8}/LICENSE RENAMED
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{calphy-1.3.7 → calphy-1.3.8}/MANIFEST.in RENAMED
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{calphy-1.3.7 → calphy-1.3.8}/README.md RENAMED
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{calphy-1.3.7 → calphy-1.3.8}/calphy/alchemy.py RENAMED
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{calphy-1.3.7 → calphy-1.3.8}/calphy/clitools.py RENAMED
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{calphy-1.3.7 → calphy-1.3.8}/calphy/errors.py RENAMED
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{calphy-1.3.7 → calphy-1.3.8}/calphy/helpers.py RENAMED
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{calphy-1.3.7 → calphy-1.3.8}/calphy/integrators.py RENAMED
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{calphy-1.3.7 → calphy-1.3.8}/calphy/kernel.py RENAMED
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{calphy-1.3.7 → calphy-1.3.8}/calphy/liquid.py RENAMED
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{calphy-1.3.7 → calphy-1.3.8}/calphy/phase.py RENAMED
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{calphy-1.3.7 → calphy-1.3.8}/calphy/queuekernel.py RENAMED
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{calphy-1.3.7 → calphy-1.3.8}/calphy/routines.py RENAMED
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{calphy-1.3.7 → calphy-1.3.8}/calphy/solid.py RENAMED
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{calphy-1.3.7 → calphy-1.3.8}/calphy/splines.py RENAMED
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{calphy-1.3.7 → calphy-1.3.8}/calphy/utils.py RENAMED
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{calphy-1.3.7 → calphy-1.3.8}/setup.cfg RENAMED
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{calphy-1.3.7 → calphy-1.3.8}/tests/test_helpers.py RENAMED
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{calphy-1.3.7 → calphy-1.3.8}/tests/test_integrators.py RENAMED
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{calphy-1.3.7 → calphy-1.3.8}/tests/test_options.py RENAMED
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