pwact 0.1.21__tar.gz → 0.1.23__tar.gz

{pwact-0.1.21 → pwact-0.1.23}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pwact
-Version: 0.1.21
+Version: 0.1.23
 Summary: PWACT is an open-source automated active learning platform based on PWMLFF for efficient data sampling.
 Home-page: https://github.com/LonxunQuantum/PWact
 Author: LonxunQuantum

{pwact-0.1.21 → pwact-0.1.23}/pwact/active_learning/explore/select_image.py

@@ -179,7 +179,7 @@ def select_pd(devi_pd:DataFrame, lower:float, higer:float, max_select:float):
     return error_pd, accurate_pd, cand_rand_candi, cand_remove_candi
 
 def read_pd_files(model_devi_files:list[str]):
-    devi_pd = pd.DataFrame(columns=EXPLORE_FILE_STRUCTURE.devi_columns)
+    devi_pd = pd.DataFrame()#columns=EXPLORE_FILE_STRUCTURE.devi_columns
     base_force_kpu = []
     if os.path.basename(model_devi_files[0]) == EXPLORE_FILE_STRUCTURE.kpu_model_devi:
         for devi_file in model_devi_files:

{pwact-0.1.21 → pwact-0.1.23}/pwact/active_learning/user_input/cmd_infos.py

@@ -21,7 +21,8 @@ def cmd_infos(cmd_type=None):
         cmd_info += "'pwact kill init_bulk' for 'init_bulk' tasks\n"
         cmd_info += "'pwact kill run' for 'run' tasks\n\n"
 
-        cmd_info += "to_pwdata".lower() + "\n"
+        cmd_info += "to_pwdata".lower() + "\n\n"
+        cmd_info += "(This method has been abandoned, new conversion methods refer to the pwdata documentation http://doc.lonxun.com/PWMLFF/Appendix-2/)\n\n"
         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"
 
         cmd_info += "gather_pwdata".lower() + "\n"
@@ -72,4 +73,5 @@ def cmd_info_filter():
     cmd_info += "filter" + "\n"
     cmd_info += "you could use this method to test the selection results corresponding to the upper and lower limit settings\n"
     cmd_info += "example:\n"
-    cmd_info += "'pwact filter -i iter.0000/explore/select -l 0.01 -h 0.02 -s filter_test_result'\n\n"
+    cmd_info += "'pwact filter -i iter.0000/explore/md -l 0.01 -u 0.02 -s'\n\n"
+    return cmd_info

{pwact-0.1.21 → pwact-0.1.23}/pwact/main.py

@@ -301,7 +301,7 @@ def kill_job():
 
 def filter_test(input_cmds):
     parser = argparse.ArgumentParser()
-    parser.add_argument('-i', '--md_dir', help="specify input dir such as 'iter.0000/temp_run_iter_work/explore/md'", type=str, required=True)
+    parser.add_argument('-i', '--md_dir', help="specify the md dir such as 'iter.0000/temp_run_iter_work/explore/md' or iter.0000/explore/md", type=str, required=True)
     parser.add_argument('-l', '--lower', help="specify lower limit value", type=float, required=True)
     parser.add_argument('-u', '--upper', help="specify upper limit value", type=float, required=True)
     parser.add_argument('-s', '--save', action='store_true', help="if '-s' is set, save the detailed information of the selected configs to CSV files")
@@ -348,6 +348,7 @@ def main():
         gather_pwmata(sys.argv[2:])
 
     elif "to_pwdata".upper() == sys.argv[1].upper():#these function may use pwdata command
+        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")
         to_pwdata(sys.argv[2:])
  
     elif "run".upper() == sys.argv[1].upper():

{pwact-0.1.21 → pwact-0.1.23}/pwact.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pwact
-Version: 0.1.21
+Version: 0.1.23
 Summary: PWACT is an open-source automated active learning platform based on PWMLFF for efficient data sampling.
 Home-page: https://github.com/LonxunQuantum/PWact
 Author: LonxunQuantum

{pwact-0.1.21 → pwact-0.1.23}/setup.py

@@ -5,7 +5,7 @@ with open("README.md", "r") as fh:
 
 setuptools.setup(
     name="pwact", 
-    version="0.1.21",
+    version="0.1.23",
     author="LonxunQuantum",
     author_email="lonxun@pwmat.com",
     description="PWACT is an open-source automated active learning platform based on PWMLFF for efficient data sampling.",