pwact 0.4.1__tar.gz → 0.4.2__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 (72) hide show
  1. {pwact-0.4.1 → pwact-0.4.2}/PKG-INFO +1 -1
  2. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/explore/select_image.py +4 -1
  3. {pwact-0.4.1 → pwact-0.4.2}/pwact.egg-info/PKG-INFO +1 -1
  4. {pwact-0.4.1 → pwact-0.4.2}/setup.py +1 -1
  5. {pwact-0.4.1 → pwact-0.4.2}/LICENSE +0 -0
  6. {pwact-0.4.1 → pwact-0.4.2}/README.md +0 -0
  7. {pwact-0.4.1 → pwact-0.4.2}/pwact/__init__.py +0 -0
  8. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/__init__.py +0 -0
  9. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/environment.py +0 -0
  10. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/explore/__init__.py +0 -0
  11. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/explore/run_model_md.py +0 -0
  12. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/init_bulk/__init__.py +0 -0
  13. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/init_bulk/aimd.py +0 -0
  14. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/init_bulk/direct.py +0 -0
  15. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/init_bulk/duplicate_scale.py +0 -0
  16. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/init_bulk/explore.py +0 -0
  17. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/init_bulk/init_bulk_run.py +0 -0
  18. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/init_bulk/relabel.py +0 -0
  19. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/init_bulk/relax.py +0 -0
  20. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/label/__init__.py +0 -0
  21. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/label/labeling.py +0 -0
  22. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/slurm/__init__.py +0 -0
  23. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/slurm/slurm.py +0 -0
  24. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/slurm/slurm_tool.py +0 -0
  25. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/test/__init__.py +0 -0
  26. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/test/test.py +0 -0
  27. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/test/uma_md.py +0 -0
  28. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/train/__init__.py +0 -0
  29. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/train/dp_kpu.py +0 -0
  30. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/train/train_model.py +0 -0
  31. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/user_input/__init__.py +0 -0
  32. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/user_input/cmd_infos.py +0 -0
  33. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/user_input/init_bulk_input.py +0 -0
  34. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/user_input/iter_input.py +0 -0
  35. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/user_input/resource.py +0 -0
  36. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/user_input/scf_param.py +0 -0
  37. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/user_input/train_param/__init__.py +0 -0
  38. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/user_input/train_param/model_param.py +0 -0
  39. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/user_input/train_param/nep_param.py +0 -0
  40. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/user_input/train_param/nn_feature_type.py +0 -0
  41. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/user_input/train_param/optimizer_param.py +0 -0
  42. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/user_input/train_param/train_param.py +0 -0
  43. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/user_input/train_param/work_file_param.py +0 -0
  44. {pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/user_input/workdir.py +0 -0
  45. {pwact-0.4.1 → pwact-0.4.2}/pwact/bin/__init__.py +0 -0
  46. {pwact-0.4.1 → pwact-0.4.2}/pwact/data_format/__init__.py +0 -0
  47. {pwact-0.4.1 → pwact-0.4.2}/pwact/data_format/configop.py +0 -0
  48. {pwact-0.4.1 → pwact-0.4.2}/pwact/main.py +0 -0
  49. {pwact-0.4.1 → pwact-0.4.2}/pwact/utils/__init__.py +0 -0
  50. {pwact-0.4.1 → pwact-0.4.2}/pwact/utils/app_lib/__init__.py +0 -0
  51. {pwact-0.4.1 → pwact-0.4.2}/pwact/utils/app_lib/common.py +0 -0
  52. {pwact-0.4.1 → pwact-0.4.2}/pwact/utils/app_lib/cp2k.py +0 -0
  53. {pwact-0.4.1 → pwact-0.4.2}/pwact/utils/app_lib/cp2k_dp.py +0 -0
  54. {pwact-0.4.1 → pwact-0.4.2}/pwact/utils/app_lib/do_direct_sample.py +0 -0
  55. {pwact-0.4.1 → pwact-0.4.2}/pwact/utils/app_lib/do_eqv2model.py +0 -0
  56. {pwact-0.4.1 → pwact-0.4.2}/pwact/utils/app_lib/lammps.py +0 -0
  57. {pwact-0.4.1 → pwact-0.4.2}/pwact/utils/app_lib/pwmat.py +0 -0
  58. {pwact-0.4.1 → pwact-0.4.2}/pwact/utils/constant.py +0 -0
  59. {pwact-0.4.1 → pwact-0.4.2}/pwact/utils/draw/__init__.py +0 -0
  60. {pwact-0.4.1 → pwact-0.4.2}/pwact/utils/draw/hist_model_devi.py +0 -0
  61. {pwact-0.4.1 → pwact-0.4.2}/pwact/utils/file_operation.py +0 -0
  62. {pwact-0.4.1 → pwact-0.4.2}/pwact/utils/format_input_output.py +0 -0
  63. {pwact-0.4.1 → pwact-0.4.2}/pwact/utils/json_operation.py +0 -0
  64. {pwact-0.4.1 → pwact-0.4.2}/pwact/utils/pre_al_data_util.py +0 -0
  65. {pwact-0.4.1 → pwact-0.4.2}/pwact/utils/process_tool.py +0 -0
  66. {pwact-0.4.1 → pwact-0.4.2}/pwact/utils/slurm_script.py +0 -0
  67. {pwact-0.4.1 → pwact-0.4.2}/pwact/utils/tmp.py +0 -0
  68. {pwact-0.4.1 → pwact-0.4.2}/pwact.egg-info/SOURCES.txt +0 -0
  69. {pwact-0.4.1 → pwact-0.4.2}/pwact.egg-info/dependency_links.txt +0 -0
  70. {pwact-0.4.1 → pwact-0.4.2}/pwact.egg-info/entry_points.txt +0 -0
  71. {pwact-0.4.1 → pwact-0.4.2}/pwact.egg-info/top_level.txt +0 -0
  72. {pwact-0.4.1 → pwact-0.4.2}/setup.cfg +0 -0
{pwact-0.4.1 → pwact-0.4.2}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: pwact
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- Version: 0.4.1
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+ Version: 0.4.2
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  Summary: PWACT is an open-source automated active learning platform based on MatPL for efficient data sampling.
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  Home-page: https://github.com/LonxunQuantum/PWact
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  Author: LonxunQuantum
{pwact-0.4.1 → pwact-0.4.2}/pwact/active_learning/explore/select_image.py RENAMED
@@ -212,10 +212,13 @@ def read_pd_files(model_devi_files:list[str]):
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  tmp_pd[EXPLORE_FILE_STRUCTURE.devi_columns[2]] = os.path.dirname(devi_file)
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  devi_pd = pd.concat([devi_pd, tmp_pd])
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  else:
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+ #step avg_devi_f min_devi_f max_devi_f avg_devi_e min_devi_e max_devi_e
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+ # 0 0.008682422 0.000574555 0.014187865 0.030333196 0.011702489 0.043806718
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+ # 10 0.016611307 0.000627126 0.027185410 0.031661788 0.005340899 0.048241921
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  for devi_file in model_devi_files:
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  devi_force = read_data(devi_file, skiprows=0)
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  tmp_pd = pd.DataFrame()
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- tmp_pd[EXPLORE_FILE_STRUCTURE.devi_columns[0]] = devi_force[:, 1]
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+ tmp_pd[EXPLORE_FILE_STRUCTURE.devi_columns[0]] = devi_force[:, 3] # max_devi_f
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  tmp_pd[EXPLORE_FILE_STRUCTURE.devi_columns[1]] = devi_force[:, 0]
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  tmp_pd[EXPLORE_FILE_STRUCTURE.devi_columns[2]] = os.path.dirname(devi_file)
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  devi_pd = pd.concat([devi_pd, tmp_pd])
{pwact-0.4.1 → pwact-0.4.2}/pwact.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: pwact
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- Version: 0.4.1
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+ Version: 0.4.2
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  Summary: PWACT is an open-source automated active learning platform based on MatPL for efficient data sampling.
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  Home-page: https://github.com/LonxunQuantum/PWact
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  Author: LonxunQuantum
{pwact-0.4.1 → pwact-0.4.2}/setup.py RENAMED
@@ -5,7 +5,7 @@ with open("README.md", "r") as fh:
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  setuptools.setup(
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  name="pwact",
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- version="0.4.1",
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+ version="0.4.2",
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  author="LonxunQuantum",
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  author_email="lonxun@pwmat.com",
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  description="PWACT is an open-source automated active learning platform based on MatPL for efficient data sampling.",
{pwact-0.4.1 → pwact-0.4.2}/LICENSE RENAMED
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{pwact-0.4.1 → pwact-0.4.2}/README.md RENAMED
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{pwact-0.4.1 → pwact-0.4.2}/pwact/__init__.py RENAMED
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{pwact-0.4.1 → pwact-0.4.2}/pwact/bin/__init__.py RENAMED
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{pwact-0.4.1 → pwact-0.4.2}/pwact/main.py RENAMED
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{pwact-0.4.1 → pwact-0.4.2}/pwact/utils/__init__.py RENAMED
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{pwact-0.4.1 → pwact-0.4.2}/pwact/utils/app_lib/cp2k.py RENAMED
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{pwact-0.4.1 → pwact-0.4.2}/pwact/utils/constant.py RENAMED
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{pwact-0.4.1 → pwact-0.4.2}/pwact/utils/process_tool.py RENAMED
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{pwact-0.4.1 → pwact-0.4.2}/pwact/utils/slurm_script.py RENAMED
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{pwact-0.4.1 → pwact-0.4.2}/pwact/utils/tmp.py RENAMED
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{pwact-0.4.1 → pwact-0.4.2}/pwact.egg-info/SOURCES.txt RENAMED
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{pwact-0.4.1 → pwact-0.4.2}/setup.cfg RENAMED
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