pwact 0.3.0__py3-none-any.whl → 0.3.2__py3-none-any.whl

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/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/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/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.dist-info → pwact-0.3.2.dist-info}/METADATA

@@ -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.dist-info → pwact-0.3.2.dist-info}/RECORD

@@ -1,7 +1,7 @@
 pwact/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-pwact/main.py,sha256=jCqNp0tn8P7R8EdPt81bqZlC-Ixjp_rnnFxMT7JAfXI,15375
+pwact/main.py,sha256=ZmfzShuphHUuVH9OsPV_obf0g0jK3ka9UwStim_YJ7s,15538
 pwact/active_learning/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-pwact/active_learning/environment.py,sha256=oDeSMCnBnwRe3bA0l9miDyQGaIE-gcf2ML2eOE7rPJk,512
+pwact/active_learning/environment.py,sha256=aySFa--fTWAgIR9_PKwfJ9pLKVexmL22lJ1NTtnQuNo,512
 pwact/active_learning/explore/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/active_learning/explore/run_model_md.py,sha256=n3f6aSMr1Cpw_cSUrlH28JwoWW7VLwUMcF1XB0ao2sw,27448
 pwact/active_learning/explore/select_image.py,sha256=1zpTCs_15FRlffBYfy1HQ1r79p2dNM8u8ZHvPysQTvc,14597
@@ -26,7 +26,7 @@ pwact/active_learning/train/train_model.py,sha256=Hh6_yq_86Y4pqP60sbEaeCJexD9a-B
 pwact/active_learning/user_input/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/active_learning/user_input/cmd_infos.py,sha256=g1QW5Wi3JvmC5xEY4F-7AO1xBuJSjHG8IhZjom8haxQ,3728
 pwact/active_learning/user_input/init_bulk_input.py,sha256=M8IlT4ABJUEwomb6eQGq8d3h1darMHtDlws1fcq077k,9422
-pwact/active_learning/user_input/iter_input.py,sha256=7k0M3BaP1dMWK2Bglvb2WXQ2Ugrfy0v7yMqPqWqNCdE,12744
+pwact/active_learning/user_input/iter_input.py,sha256=TctIZ3WAWQ_waGuPaK6F_uZjRKFM8oidF5iVE4SAI1o,12752
 pwact/active_learning/user_input/resource.py,sha256=OtsJEAWmMknLyrPB309C6ipyL1fCXHriF8sjXs5pjmg,7351
 pwact/active_learning/user_input/scf_param.py,sha256=QX_Dd6c9Q2sjV4lIKjfV7t-DgIwDKZp7fh2KY5HyKOU,11262
 pwact/active_learning/user_input/workdir.py,sha256=64J3wBbYzy6ztYHs513YHfEIF5d8zwv_WpF-U9HOEkA,8245
@@ -46,7 +46,7 @@ pwact/utils/file_operation.py,sha256=bfLezgJHD3BRtZFm0HwSGTNBPukVNICZFpXYWMs68A4
 pwact/utils/format_input_output.py,sha256=oYFydQy3-btXzieO2O2LbHFoeRyhPnLVE4c5TNgS-IQ,1798
 pwact/utils/json_operation.py,sha256=BqBsnIjk1URoMW_s2yu7Gk8IBxlir-oo6ivt8P3RIqg,1794
 pwact/utils/pre_al_data_util.py,sha256=QE-axnVYUIyORFiVs-WK9-UaJlMUFY816_rSyYOOJc8,2542
-pwact/utils/process_tool.py,sha256=j4yp9DoPshTxTX3g7SS-yuEbBVhuoYNNZdAv2mq3efE,876
+pwact/utils/process_tool.py,sha256=bsSsS42toOWz6ZzWCq5_7TrLEBTAif5tz2FbSo4YT3E,881
 pwact/utils/slurm_script.py,sha256=tbclNkYBVM-t8GeiLGNK2s5kxypjy8luf4ZrlHEGjjM,8278
 pwact/utils/tmp.py,sha256=en_GltoNwfA40vSHttMRi9cEg-8xnPZlvnnBq1_vHfw,2285
 pwact/utils/app_lib/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
@@ -59,9 +59,9 @@ pwact/utils/app_lib/lammps.py,sha256=t3nkBqwkViO6UbnInGKAHiwVngHKayeat2pPEtaZZIU
 pwact/utils/app_lib/pwmat.py,sha256=PTRPkG_d00ibGhpCe2-4M7MW3dx2ZuAyb9hT2jl_LAs,18047
 pwact/utils/draw/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/utils/draw/hist_model_devi.py,sha256=o1Try-ekith2A7S6u1mt3zuTqaQwyw5tdURReh8BeLY,4945
-pwact-0.3.0.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
-pwact-0.3.0.dist-info/METADATA,sha256=0UT0I8eMQq68K-sCapxCOG_gZ_wl955g1VZC1FRyXdg,612
-pwact-0.3.0.dist-info/WHEEL,sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo,92
-pwact-0.3.0.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
-pwact-0.3.0.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
-pwact-0.3.0.dist-info/RECORD,,
+pwact-0.3.2.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
+pwact-0.3.2.dist-info/METADATA,sha256=EhK-SDcpa7zH4uKQ881dQ3QtFtAs9y5fPqxYcI3-JTw,611
+pwact-0.3.2.dist-info/WHEEL,sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo,92
+pwact-0.3.2.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
+pwact-0.3.2.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
+pwact-0.3.2.dist-info/RECORD,,