pwact 0.1.24__py3-none-any.whl → 0.1.25__py3-none-any.whl

pwact/active_learning/user_input/cmd_infos.py

@@ -21,19 +21,23 @@ 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 += "gather_pwdata".lower() + "\n"
+        cmd_info += "you could use this method to extract pwdatas after active learing done.\nFor more detail for this command, you could use 'pwact gather_pwdata -h'\n\n"
+
+        cmd_info += "filter" + "\n"
+        cmd_info += "you could use this method to test the selection results corresponding to the upper and lower limit settings,  you could use 'pwact filter -h'\n"
+
         cmd_info += "to_pwdata".lower() + "\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 += "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"
-        cmd_info += "you could use this method to extract pwdatas after active learing done.\nFor more detail for this command, you could use 'PWact gather_pwdata -h'\n\n"
-        
         cmd_info += "\n\n"
         cmd_info += "examples of pwact are located at the dir 'pwact/example'\n"
         cmd_info += "you can alse download them from github link:\n"
         cmd_info += "https://github.com/LonxunQuantum/PWact/tree/main/pwact/example\n\n"
         cmd_info += "or download from BaiduNetdisk included the calculation results of examples:\n"
         cmd_info += "https://pan.baidu.com/s/14E0u_7cpntiBZgg-C1S5XA?pwd=pwmt\n\n"
+
     elif cmd_type == "init_bulk":
         cmd_info = cmd_info_init_bulk()
     elif cmd_type == "run":

pwact/utils/tmp.py

@@ -3,7 +3,7 @@ import os, sys, glob
 import numpy as np
 
 def count_pwdata():
-    work_dir = "/data/home/wuxingxing/datas/debugs/dengjiapei/run_iter/iter.0000/label/result_bk"
+    work_dir = "/data/home/wuxingxing/datas/debugs/dengjiapei/run_iter/mlmd_pwdata"
     dir_list = glob.glob(os.path.join(work_dir, "*"))
     res = []
     for dir in dir_list:
@@ -24,6 +24,40 @@ def count_outmlmd():
     mlmds = glob.glob(os.path.join(work_dir, "*/*/*/OUT.MLMD"))
     print(len(mlmds))
 
+def save_mlmd():
+    work_dir = "/data/home/wuxingxing/datas/debugs/dengjiapei/run_iter"
+    data_list = glob.glob(os.path.join(work_dir, "iter.*/label/scf/*/*/*/OUT.MLMD"))
+    datasets_path = "/data/home/wuxingxing/datas/debugs/dengjiapei/run_iter/mlmd_pwdata"
+    # data_name = datasets_path
+    image_data = None
+    for data_path in data_list:
+        if image_data is not None:
+            tmp_config = Config("pwmat/movement", data_path)
+            # if not isinstance(tmp_config, list):
+            #     tmp_config = [tmp_config]
+            image_data.images.extend(tmp_config.images)
+        else:
+            image_data = Config("pwmat/movement", data_path)
+            
+            if not isinstance(image_data.images, list):
+                image_data.images = [image_data.images]
+        
+            # if not isinstance(image_data, list):
+            #     image_data = [image_data]
+    image_data.to(
+                output_path=datasets_path,
+                save_format="pwmlff/npy",
+                train_ratio = 0.8, 
+                train_data_path="train", 
+                valid_data_path="valid", 
+                random=True,
+                seed = 2024, 
+                retain_raw = False
+                )
+    print(len(image_data.images))
+
+
 if __name__=="__main__":
     count_pwdata()
-    count_outmlmd()
+    # count_outmlmd()
+    # save_mlmd()

{pwact-0.1.24.dist-info → pwact-0.1.25.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pwact
-Version: 0.1.24
+Version: 0.1.25
 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-0.1.24.dist-info → pwact-0.1.25.dist-info}/RECORD

@@ -22,7 +22,7 @@ pwact/active_learning/train/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMp
 pwact/active_learning/train/dp_kpu.py,sha256=GkGKEGhLmOvPERqgTkf_0_vD9zOEPlBX2N7vuSQG_-c,9317
 pwact/active_learning/train/train_model.py,sha256=NXqTKrl7Lb_UGt2-Lq_gLM9iZDAZFY09nxP_aGtBdrE,10525
 pwact/active_learning/user_input/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-pwact/active_learning/user_input/cmd_infos.py,sha256=F6heviYEE0Mm-UITHpei2DhCGuhQMUU0NHxWp_EQAao,3530
+pwact/active_learning/user_input/cmd_infos.py,sha256=3oWe9AhCxM9rWcRs3bezD7pb1TC5o0bCcvg-k36xEPY,3726
 pwact/active_learning/user_input/init_bulk_input.py,sha256=NCUAB1xpa67MXHRRWAkmWZjkQbTibE4EjmtlOmr0HdQ,6762
 pwact/active_learning/user_input/iter_input.py,sha256=zwFCI6dDFIEVWitEqBBZP7TtrSvxMbmSUEPiM0Z8ZOk,10732
 pwact/active_learning/user_input/resource.py,sha256=bg1rkdjIzuj7pDUvp6h1yMWFT0PqYzH4BfX5tJ7MZzc,6812
@@ -46,16 +46,16 @@ pwact/utils/json_operation.py,sha256=BqBsnIjk1URoMW_s2yu7Gk8IBxlir-oo6ivt8P3RIqg
 pwact/utils/pre_al_data_util.py,sha256=QE-axnVYUIyORFiVs-WK9-UaJlMUFY816_rSyYOOJc8,2542
 pwact/utils/process_tool.py,sha256=trzp6GbP_SYFiS_vheobV_FI4PSWVJvX3xHsFQ6DWME,478
 pwact/utils/slurm_script.py,sha256=mgueOrhYteg6XXvJitdjmbV4lzxMujuna9Jxr3wgC7Q,8237
-pwact/utils/tmp.py,sha256=M0YSQ0GRmc5je_Lan6IgU_QIOhTfsqQMjx2PiJhvbM0,999
+pwact/utils/tmp.py,sha256=SFzYEcNz-5rB0k2Os2tScBqiW3DMCepkuTqcsSE7RrQ,2277
 pwact/utils/app_lib/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/utils/app_lib/common.py,sha256=lQmI-9Qumq62MNjr-eVlLL88ISDHBOb6vAfYYFcDIgM,6040
 pwact/utils/app_lib/cp2k.py,sha256=ljhCCHmZ2kfoXEXn5O7-D56EgTLn2a7H3y_TIkHiasY,13157
 pwact/utils/app_lib/cp2k_dp.py,sha256=VP4gyPGhLcMAqAjrqCQSUiiGlESNlyYz7Gs3Q4QoUHo,6912
 pwact/utils/app_lib/lammps.py,sha256=2oxHJHdDxfDDWWmnjo0gMNwgGvxABwuDgDlb8kbhgfk,8037
 pwact/utils/app_lib/pwmat.py,sha256=PTRPkG_d00ibGhpCe2-4M7MW3dx2ZuAyb9hT2jl_LAs,18047
-pwact-0.1.24.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
-pwact-0.1.24.dist-info/METADATA,sha256=5llOmNd82K_g3yifIjuqaFGJde7cXSMyJnsF3Q3eRFg,3659
-pwact-0.1.24.dist-info/WHEEL,sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo,92
-pwact-0.1.24.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
-pwact-0.1.24.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
-pwact-0.1.24.dist-info/RECORD,,
+pwact-0.1.25.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
+pwact-0.1.25.dist-info/METADATA,sha256=zcuKIBxeaicBdKupPFrFCKBd5x04ErxG4lhPX_7uTJQ,3659
+pwact-0.1.25.dist-info/WHEEL,sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo,92
+pwact-0.1.25.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
+pwact-0.1.25.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
+pwact-0.1.25.dist-info/RECORD,,