pwact 0.2.4__tar.gz → 0.3.1__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 (71) hide show
  1. {pwact-0.2.4 → pwact-0.3.1}/PKG-INFO +1 -1
  2. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/environment.py +1 -1
  3. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/user_input/iter_input.py +1 -1
  4. {pwact-0.2.4 → pwact-0.3.1}/pwact.egg-info/PKG-INFO +1 -1
  5. {pwact-0.2.4 → pwact-0.3.1}/setup.py +1 -1
  6. {pwact-0.2.4 → pwact-0.3.1}/LICENSE +0 -0
  7. {pwact-0.2.4 → pwact-0.3.1}/README.md +0 -0
  8. {pwact-0.2.4 → pwact-0.3.1}/pwact/__init__.py +0 -0
  9. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/__init__.py +0 -0
  10. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/explore/__init__.py +0 -0
  11. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/explore/run_model_md.py +0 -0
  12. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/explore/select_image.py +0 -0
  13. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/init_bulk/__init__.py +0 -0
  14. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/init_bulk/aimd.py +0 -0
  15. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/init_bulk/direct.py +0 -0
  16. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/init_bulk/duplicate_scale.py +0 -0
  17. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/init_bulk/explore.py +0 -0
  18. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/init_bulk/init_bulk_run.py +0 -0
  19. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/init_bulk/relabel.py +0 -0
  20. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/init_bulk/relax.py +0 -0
  21. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/label/__init__.py +0 -0
  22. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/label/labeling.py +0 -0
  23. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/slurm/__init__.py +0 -0
  24. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/slurm/slurm.py +0 -0
  25. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/slurm/slurm_tool.py +0 -0
  26. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/test/__init__.py +0 -0
  27. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/test/test.py +0 -0
  28. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/train/__init__.py +0 -0
  29. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/train/dp_kpu.py +0 -0
  30. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/train/train_model.py +0 -0
  31. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/user_input/__init__.py +0 -0
  32. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/user_input/cmd_infos.py +0 -0
  33. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/user_input/init_bulk_input.py +0 -0
  34. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/user_input/resource.py +0 -0
  35. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/user_input/scf_param.py +0 -0
  36. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/user_input/train_param/__init__.py +0 -0
  37. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/user_input/train_param/model_param.py +0 -0
  38. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/user_input/train_param/nep_param.py +0 -0
  39. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/user_input/train_param/nn_feature_type.py +0 -0
  40. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/user_input/train_param/optimizer_param.py +0 -0
  41. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/user_input/train_param/train_param.py +0 -0
  42. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/user_input/train_param/work_file_param.py +0 -0
  43. {pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/user_input/workdir.py +0 -0
  44. {pwact-0.2.4 → pwact-0.3.1}/pwact/bin/__init__.py +0 -0
  45. {pwact-0.2.4 → pwact-0.3.1}/pwact/data_format/__init__.py +0 -0
  46. {pwact-0.2.4 → pwact-0.3.1}/pwact/data_format/configop.py +0 -0
  47. {pwact-0.2.4 → pwact-0.3.1}/pwact/main.py +0 -0
  48. {pwact-0.2.4 → pwact-0.3.1}/pwact/utils/__init__.py +0 -0
  49. {pwact-0.2.4 → pwact-0.3.1}/pwact/utils/app_lib/__init__.py +0 -0
  50. {pwact-0.2.4 → pwact-0.3.1}/pwact/utils/app_lib/common.py +0 -0
  51. {pwact-0.2.4 → pwact-0.3.1}/pwact/utils/app_lib/cp2k.py +0 -0
  52. {pwact-0.2.4 → pwact-0.3.1}/pwact/utils/app_lib/cp2k_dp.py +0 -0
  53. {pwact-0.2.4 → pwact-0.3.1}/pwact/utils/app_lib/do_direct_sample.py +0 -0
  54. {pwact-0.2.4 → pwact-0.3.1}/pwact/utils/app_lib/do_eqv2model.py +0 -0
  55. {pwact-0.2.4 → pwact-0.3.1}/pwact/utils/app_lib/lammps.py +0 -0
  56. {pwact-0.2.4 → pwact-0.3.1}/pwact/utils/app_lib/pwmat.py +0 -0
  57. {pwact-0.2.4 → pwact-0.3.1}/pwact/utils/constant.py +0 -0
  58. {pwact-0.2.4 → pwact-0.3.1}/pwact/utils/draw/__init__.py +0 -0
  59. {pwact-0.2.4 → pwact-0.3.1}/pwact/utils/draw/hist_model_devi.py +0 -0
  60. {pwact-0.2.4 → pwact-0.3.1}/pwact/utils/file_operation.py +0 -0
  61. {pwact-0.2.4 → pwact-0.3.1}/pwact/utils/format_input_output.py +0 -0
  62. {pwact-0.2.4 → pwact-0.3.1}/pwact/utils/json_operation.py +0 -0
  63. {pwact-0.2.4 → pwact-0.3.1}/pwact/utils/pre_al_data_util.py +0 -0
  64. {pwact-0.2.4 → pwact-0.3.1}/pwact/utils/process_tool.py +0 -0
  65. {pwact-0.2.4 → pwact-0.3.1}/pwact/utils/slurm_script.py +0 -0
  66. {pwact-0.2.4 → pwact-0.3.1}/pwact/utils/tmp.py +0 -0
  67. {pwact-0.2.4 → pwact-0.3.1}/pwact.egg-info/SOURCES.txt +0 -0
  68. {pwact-0.2.4 → pwact-0.3.1}/pwact.egg-info/dependency_links.txt +0 -0
  69. {pwact-0.2.4 → pwact-0.3.1}/pwact.egg-info/entry_points.txt +0 -0
  70. {pwact-0.2.4 → pwact-0.3.1}/pwact.egg-info/top_level.txt +0 -0
  71. {pwact-0.2.4 → pwact-0.3.1}/setup.cfg +0 -0
{pwact-0.2.4 → pwact-0.3.1}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: pwact
3
- Version: 0.2.4
3
+ Version: 0.3.1
4
4
  Summary: PWACT is an open-source automated active learning platform based on PWMLFF for efficient data sampling.
5
5
  Home-page: https://github.com/LonxunQuantum/PWact
6
6
  Author: LonxunQuantum
{pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/environment.py RENAMED
@@ -8,7 +8,7 @@ def comm_info():
8
8
  print("\n" + "=" * 50)
9
9
  print(" PWACT Basic Information")
10
10
  print("=" * 50)
11
- print("Version: 0.2.3")
11
+ print("Version: 0.3.0")
12
12
  print("Compatible pwdata: >= 0.5.0")
13
13
  print("Compatible MatPL: >= 2025.3")
14
14
  print("Contact: support@pwmat.com")
{pwact-0.2.4 → pwact-0.3.1}/pwact/active_learning/user_input/iter_input.py RENAMED
@@ -158,7 +158,7 @@ class ExploreParam(object):
158
158
  elif isinstance(sys_config, dict):
159
159
  config = os.path.join(sys_config_prefix, sys_config["config"]) if sys_config_prefix is not None else sys_config["config"]
160
160
  config_format = get_parameter("format", sys_config, PWDATA.pwmat_config)
161
- if not os.path.exists:
161
+ if not os.path.exists(config):
162
162
  raise Exception("ERROR! The sys_config {} file does not exist!".format(config))
163
163
  self.sys_configs.append(SysConfig(config, config_format))
164
164
 
{pwact-0.2.4 → pwact-0.3.1}/pwact.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.1
2
2
  Name: pwact
3
- Version: 0.2.4
3
+ Version: 0.3.1
4
4
  Summary: PWACT is an open-source automated active learning platform based on PWMLFF for efficient data sampling.
5
5
  Home-page: https://github.com/LonxunQuantum/PWact
6
6
  Author: LonxunQuantum
{pwact-0.2.4 → pwact-0.3.1}/setup.py RENAMED
@@ -5,7 +5,7 @@ with open("README.md", "r") as fh:
5
5
 
6
6
  setuptools.setup(
7
7
  name="pwact",
8
- version="0.2.4",
8
+ version="0.3.1",
9
9
  author="LonxunQuantum",
10
10
  author_email="lonxun@pwmat.com",
11
11
  description="PWACT is an open-source automated active learning platform based on PWMLFF for efficient data sampling.",
{pwact-0.2.4 → pwact-0.3.1}/LICENSE RENAMED
File without changes
{pwact-0.2.4 → pwact-0.3.1}/README.md RENAMED
File without changes
{pwact-0.2.4 → pwact-0.3.1}/pwact/__init__.py RENAMED
File without changes
{pwact-0.2.4 → pwact-0.3.1}/pwact/bin/__init__.py RENAMED
File without changes
{pwact-0.2.4 → pwact-0.3.1}/pwact/main.py RENAMED
File without changes
{pwact-0.2.4 → pwact-0.3.1}/pwact/utils/__init__.py RENAMED
File without changes
{pwact-0.2.4 → pwact-0.3.1}/pwact/utils/app_lib/cp2k.py RENAMED
File without changes
{pwact-0.2.4 → pwact-0.3.1}/pwact/utils/constant.py RENAMED
File without changes
{pwact-0.2.4 → pwact-0.3.1}/pwact/utils/process_tool.py RENAMED
File without changes
{pwact-0.2.4 → pwact-0.3.1}/pwact/utils/slurm_script.py RENAMED
File without changes
{pwact-0.2.4 → pwact-0.3.1}/pwact/utils/tmp.py RENAMED
File without changes
{pwact-0.2.4 → pwact-0.3.1}/pwact.egg-info/SOURCES.txt RENAMED
File without changes
{pwact-0.2.4 → pwact-0.3.1}/setup.cfg RENAMED
File without changes