pwact 0.1.22__tar.gz → 0.1.23__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.
- {pwact-0.1.22 → pwact-0.1.23}/PKG-INFO +1 -1
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/user_input/cmd_infos.py +2 -1
- {pwact-0.1.22 → pwact-0.1.23}/pwact/main.py +1 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact.egg-info/PKG-INFO +1 -1
- {pwact-0.1.22 → pwact-0.1.23}/setup.py +1 -1
- {pwact-0.1.22 → pwact-0.1.23}/LICENSE +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/README.md +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/__init__.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/__init__.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/environment.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/explore/__init__.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/explore/run_model_md.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/explore/select_image.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/init_bulk/__init__.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/init_bulk/aimd.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/init_bulk/duplicate_scale.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/init_bulk/init_bulk_run.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/init_bulk/relabel.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/init_bulk/relax.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/label/__init__.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/label/labeling.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/slurm/__init__.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/slurm/slurm.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/slurm/slurm_tool.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/test/__init__.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/test/test.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/train/__init__.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/train/dp_kpu.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/train/train_model.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/user_input/__init__.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/user_input/init_bulk_input.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/user_input/iter_input.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/user_input/resource.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/user_input/scf_param.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/user_input/train_param/__init__.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/user_input/train_param/model_param.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/user_input/train_param/nep_param.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/user_input/train_param/nn_feature_type.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/user_input/train_param/optimizer_param.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/user_input/train_param/train_param.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/user_input/train_param/work_file_param.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/user_input/workdir.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/bin/__init__.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/data_format/__init__.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/data_format/configop.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/utils/__init__.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/utils/app_lib/__init__.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/utils/app_lib/common.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/utils/app_lib/cp2k.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/utils/app_lib/cp2k_dp.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/utils/app_lib/lammps.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/utils/app_lib/pwmat.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/utils/constant.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/utils/file_operation.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/utils/format_input_output.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/utils/json_operation.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/utils/pre_al_data_util.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/utils/process_tool.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact/utils/slurm_script.py +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact.egg-info/SOURCES.txt +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact.egg-info/dependency_links.txt +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact.egg-info/entry_points.txt +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/pwact.egg-info/top_level.txt +0 -0
- {pwact-0.1.22 → pwact-0.1.23}/setup.cfg +0 -0
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@@ -21,7 +21,8 @@ def cmd_infos(cmd_type=None):
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cmd_info += "'pwact kill init_bulk' for 'init_bulk' tasks\n"
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cmd_info += "'pwact kill run' for 'run' tasks\n\n"
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cmd_info += "to_pwdata".lower() + "\n"
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cmd_info += "to_pwdata".lower() + "\n\n"
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cmd_info += "(This method has been abandoned, new conversion methods refer to the pwdata documentation http://doc.lonxun.com/PWMLFF/Appendix-2/)\n\n"
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cmd_info += "you could use this method to change outcars or movements to pwdata format.\nFor more detail for this command, you could use 'PWact to_pwdata -h'\n\n"
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cmd_info += "gather_pwdata".lower() + "\n"
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@@ -348,6 +348,7 @@ def main():
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gather_pwmata(sys.argv[2:])
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elif "to_pwdata".upper() == sys.argv[1].upper():#these function may use pwdata command
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print("\n\nWarning! This method has been abandoned, new conversion methods refer to the pwdata documentation http://doc.lonxun.com/PWMLFF/Appendix-2/\n\n")
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to_pwdata(sys.argv[2:])
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elif "run".upper() == sys.argv[1].upper():
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@@ -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="0.1.
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version="0.1.23",
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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 PWMLFF for efficient data sampling.",
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{pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/user_input/train_param/nn_feature_type.py
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{pwact-0.1.22 → pwact-0.1.23}/pwact/active_learning/user_input/train_param/work_file_param.py
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