calphy 2.0.0__tar.gz → 2.0.1__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 (62) hide show
  1. {calphy-2.0.0 → calphy-2.0.1}/PKG-INFO +1 -1
  2. {calphy-2.0.0 → calphy-2.0.1}/calphy/__init__.py +1 -1
  3. {calphy-2.0.0 → calphy-2.0.1}/calphy/alchemy.py +657 -529
  4. {calphy-2.0.0 → calphy-2.0.1}/calphy/input.py +25 -7
  5. {calphy-2.0.0 → calphy-2.0.1}/calphy/liquid.py +6 -0
  6. {calphy-2.0.0 → calphy-2.0.1}/calphy/phase.py +186 -15
  7. {calphy-2.0.0 → calphy-2.0.1}/calphy/postprocessing.py +156 -3
  8. {calphy-2.0.0 → calphy-2.0.1}/calphy/routines.py +145 -9
  9. {calphy-2.0.0 → calphy-2.0.1}/calphy/runner.py +24 -7
  10. {calphy-2.0.0 → calphy-2.0.1}/calphy/solid.py +6 -0
  11. {calphy-2.0.0 → calphy-2.0.1}/calphy.egg-info/PKG-INFO +1 -1
  12. {calphy-2.0.0 → calphy-2.0.1}/calphy.egg-info/SOURCES.txt +6 -0
  13. {calphy-2.0.0 → calphy-2.0.1}/pyproject.toml +1 -1
  14. calphy-2.0.1/tests/test_dissipation_check.py +159 -0
  15. calphy-2.0.1/tests/test_find_tm_crossing_error.py +114 -0
  16. calphy-2.0.1/tests/test_gather_results_sweep_data.py +151 -0
  17. calphy-2.0.1/tests/test_phase_detection_defaults.py +148 -0
  18. calphy-2.0.1/tests/test_postprocessing.py +174 -0
  19. calphy-2.0.1/tests/test_pressure_convergence_pv_fit.py +153 -0
  20. {calphy-2.0.0 → calphy-2.0.1}/tests/test_runner.py +54 -3
  21. {calphy-2.0.0 → calphy-2.0.1}/LICENSE +0 -0
  22. {calphy-2.0.0 → calphy-2.0.1}/README.md +0 -0
  23. {calphy-2.0.0 → calphy-2.0.1}/calphy/clitools.py +0 -0
  24. {calphy-2.0.0 → calphy-2.0.1}/calphy/composition_transformation.py +0 -0
  25. {calphy-2.0.0 → calphy-2.0.1}/calphy/errors.py +0 -0
  26. {calphy-2.0.0 → calphy-2.0.1}/calphy/helpers.py +0 -0
  27. {calphy-2.0.0 → calphy-2.0.1}/calphy/integrators.py +0 -0
  28. {calphy-2.0.0 → calphy-2.0.1}/calphy/kernel.py +0 -0
  29. {calphy-2.0.0 → calphy-2.0.1}/calphy/library_runner.py +0 -0
  30. {calphy-2.0.0 → calphy-2.0.1}/calphy/phase_diagram.py +0 -0
  31. {calphy-2.0.0 → calphy-2.0.1}/calphy/queuekernel.py +0 -0
  32. {calphy-2.0.0 → calphy-2.0.1}/calphy/range_scan.py +0 -0
  33. {calphy-2.0.0 → calphy-2.0.1}/calphy/scheduler.py +0 -0
  34. {calphy-2.0.0 → calphy-2.0.1}/calphy/splines.py +0 -0
  35. {calphy-2.0.0 → calphy-2.0.1}/calphy/utils.py +0 -0
  36. {calphy-2.0.0 → calphy-2.0.1}/calphy.egg-info/dependency_links.txt +0 -0
  37. {calphy-2.0.0 → calphy-2.0.1}/calphy.egg-info/entry_points.txt +0 -0
  38. {calphy-2.0.0 → calphy-2.0.1}/calphy.egg-info/requires.txt +0 -0
  39. {calphy-2.0.0 → calphy-2.0.1}/calphy.egg-info/top_level.txt +0 -0
  40. {calphy-2.0.0 → calphy-2.0.1}/setup.cfg +0 -0
  41. {calphy-2.0.0 → calphy-2.0.1}/tests/test_command_vocabulary.py +0 -0
  42. {calphy-2.0.0 → calphy-2.0.1}/tests/test_composition_transformation_bug.py +0 -0
  43. {calphy-2.0.0 → calphy-2.0.1}/tests/test_element_ordering.py +0 -0
  44. {calphy-2.0.0 → calphy-2.0.1}/tests/test_ex07.py +0 -0
  45. {calphy-2.0.0 → calphy-2.0.1}/tests/test_fix_paths_user_expansion.py +0 -0
  46. {calphy-2.0.0 → calphy-2.0.1}/tests/test_golden_streams.py +0 -0
  47. {calphy-2.0.0 → calphy-2.0.1}/tests/test_helpers.py +0 -0
  48. {calphy-2.0.0 → calphy-2.0.1}/tests/test_input_validation.py +0 -0
  49. {calphy-2.0.0 → calphy-2.0.1}/tests/test_integration_lammps.py +0 -0
  50. {calphy-2.0.0 → calphy-2.0.1}/tests/test_integrators.py +0 -0
  51. {calphy-2.0.0 → calphy-2.0.1}/tests/test_library_runner.py +0 -0
  52. {calphy-2.0.0 → calphy-2.0.1}/tests/test_meam_pair_coeff.py +0 -0
  53. {calphy-2.0.0 → calphy-2.0.1}/tests/test_melting_temperature_n_iterations.py +0 -0
  54. {calphy-2.0.0 → calphy-2.0.1}/tests/test_options.py +0 -0
  55. {calphy-2.0.0 → calphy-2.0.1}/tests/test_phase_diagram.py +0 -0
  56. {calphy-2.0.0 → calphy-2.0.1}/tests/test_phase_diagram_validation.py +0 -0
  57. {calphy-2.0.0 → calphy-2.0.1}/tests/test_preflight.py +0 -0
  58. {calphy-2.0.0 → calphy-2.0.1}/tests/test_pressure_coupling.py +0 -0
  59. {calphy-2.0.0 → calphy-2.0.1}/tests/test_qtb_input.py +0 -0
  60. {calphy-2.0.0 → calphy-2.0.1}/tests/test_scheduler.py +0 -0
  61. {calphy-2.0.0 → calphy-2.0.1}/tests/test_seed.py +0 -0
  62. {calphy-2.0.0 → calphy-2.0.1}/tests/test_solid_methods.py +0 -0
{calphy-2.0.0 → calphy-2.0.1}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: calphy
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- Version: 2.0.0
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+ Version: 2.0.1
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  Summary: free energy calculation for python
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  Author: Yury Lysogorskiy, Ralf Drautz
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  Author-email: Sarath Menon <sarathmenon@mailbox.org>
{calphy-2.0.0 → calphy-2.0.1}/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__ = "2.0.0"
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+ __version__ = "2.0.1"
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  def addtest(a,b):
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  return a+b