pwact 0.3.0__tar.gz → 0.3.2__tar.gz

{pwact-0.3.0 → pwact-0.3.2}/PKG-INFO

@@ -1,7 +1,7 @@
 Metadata-Version: 2.1
 Name: pwact
-Version: 0.3.0
-Summary: PWACT is an open-source automated active learning platform based on PWMLFF for efficient data sampling.
+Version: 0.3.2
+Summary: PWACT is an open-source automated active learning platform based on MatPL for efficient data sampling.
 Home-page: https://github.com/LonxunQuantum/PWact
 Author: LonxunQuantum
 Author-email: lonxun@pwmat.com

{pwact-0.3.0 → pwact-0.3.2}/pwact/active_learning/environment.py

@@ -8,7 +8,7 @@ def comm_info():
     print("\n" + "=" * 50) 
     print("         PWACT Basic Information")
     print("=" * 50) 
-    print("Version: 0.3.0")
+    print("Version: 0.3.1")
     print("Compatible pwdata: >= 0.5.0")
     print("Compatible MatPL: >= 2025.3")
     print("Contact: support@pwmat.com")

{pwact-0.3.0 → pwact-0.3.2}/pwact/active_learning/user_input/iter_input.py

@@ -158,7 +158,7 @@ class ExploreParam(object):
             elif isinstance(sys_config, dict):
                 config = os.path.join(sys_config_prefix, sys_config["config"]) if sys_config_prefix is not None else sys_config["config"]
                 config_format = get_parameter("format", sys_config, PWDATA.pwmat_config)
-            if not os.path.exists:
+            if not os.path.exists(config):
                 raise Exception("ERROR! The sys_config {} file does not exist!".format(config))
             self.sys_configs.append(SysConfig(config, config_format))
         

{pwact-0.3.0 → pwact-0.3.2}/pwact/main.py

@@ -183,14 +183,20 @@ def gather_pwmata(input_cmds):
     pwdata_lists = sorted(pwdata_lists)
     save_dir = "./final_pwdata"
     res_data_list = []
-    for pwdata in pwdata_lists: # /path/iter.0001/label/result/md.000.sys.001.t.001
-        data_name = os.path.basename(pwdata) # md.000.sys.001.t.001
+
+    for pwdata in pwdata_lists: # /path/iter.0001/label/result/*
+        data_name = os.path.basename(pwdata) 
         iter_name = os.path.basename(os.path.dirname(os.path.dirname(os.path.dirname(pwdata)))) #iter.0001
-        target_dir = os.path.join(save_dir, iter_name, data_name) #./final_pwdata/iter.0001/md.000.sys.001.t.001
+        target_dir = os.path.join(save_dir, iter_name, data_name) #./final_pwdata/iter.0001
         copy_dir(pwdata, target_dir)
-        # print("target: {}\n source: {}\n".format(target_dir, pwdata))
-        res_data_list.append(target_dir)
-
+        for path, dirList, fileList in os.walk(pwdata):
+            for _ in fileList:
+                if "train.xyz" in _:
+                    res_data_list.append(os.path.join(path, _))
+        for root, dirs, files in os.walk(pwdata):
+                if 'energies.npy' in files:
+                    res_data_list.append(root)
+        
     result_lines = ["\"{}\",".format(_) for _ in res_data_list]
     result_lines = "\n".join(result_lines)
     # result_lines = result_lines[:-1] # Filter the last ','

{pwact-0.3.0 → pwact-0.3.2}/pwact/utils/process_tool.py

@@ -8,7 +8,7 @@ def kill_process(pid:str, job_id:str):
     if job_id is None:
         try:
             # 发送终止信号 (SIGTERM) 给指定的进程
-            os.kill(pid, signal.SIGTERM)
+            os.kill(int(pid), signal.SIGTERM)
             print(f"process {pid} has been terminated.")
         except ProcessLookupError:
             print(f"process {pid} non-existent.")

{pwact-0.3.0 → pwact-0.3.2}/pwact.egg-info/PKG-INFO

@@ -1,7 +1,7 @@
 Metadata-Version: 2.1
 Name: pwact
-Version: 0.3.0
-Summary: PWACT is an open-source automated active learning platform based on PWMLFF for efficient data sampling.
+Version: 0.3.2
+Summary: PWACT is an open-source automated active learning platform based on MatPL for efficient data sampling.
 Home-page: https://github.com/LonxunQuantum/PWact
 Author: LonxunQuantum
 Author-email: lonxun@pwmat.com

{pwact-0.3.0 → pwact-0.3.2}/setup.py

@@ -5,10 +5,10 @@ with open("README.md", "r") as fh:
 
 setuptools.setup(
     name="pwact", 
-    version="0.3.0",
+    version="0.3.2",
     author="LonxunQuantum",
     author_email="lonxun@pwmat.com",
-    description="PWACT is an open-source automated active learning platform based on PWMLFF for efficient data sampling.",
+    description="PWACT is an open-source automated active learning platform based on MatPL for efficient data sampling.",
     long_description=long_description,
     long_description_content_type="text/markdown",
     url="https://github.com/LonxunQuantum/PWact",