pwact 0.1.24__py3-none-any.whl → 0.1.26__py3-none-any.whl

pwact/active_learning/explore/run_model_md.py

@@ -26,6 +26,7 @@ from pwact.utils.constant import AL_STRUCTURE, TEMP_STRUCTURE, EXPLORE_FILE_STRU
 from pwact.utils.format_input_output import get_iter_from_iter_name, get_sub_md_sys_template_name,\
     make_md_sys_name, get_md_sys_template_name, make_temp_press_name, make_temp_name, make_train_name
 from pwact.utils.file_operation import write_to_file, add_postfix_dir, link_file, read_data, search_files, copy_dir, copy_file, del_file, del_dir, del_file_list, del_file_list_by_patten, mv_file
+from pwact.utils.draw.hist_model_devi import draw_hist_list
 from pwact.utils.app_lib.lammps import make_lammps_input
 from pwact.data_format.configop import save_config, get_atom_type
 
@@ -288,7 +289,16 @@ class Explore(object):
     '''    
     def post_process_md(self):
         md_sys_dir_list = search_files(self.md_dir, get_md_sys_template_name())
+        # draw model deviation
         is_kpu = self.input_param.strategy.uncertainty.upper() == UNCERTAINTY.kpu.upper()
+        if is_kpu is False:
+            for md_sys_dir in md_sys_dir_list:
+                draw_hist_list(file_path=[md_sys_dir], 
+                                legend_label=["{}-{}".format(self.itername, os.path.basename(md_sys_dir))], 
+                                save_path = os.path.join(md_sys_dir, "model_devi_distribution.png"),
+                                low=self.input_param.strategy.lower_model_deiv_f, 
+                                high=self.input_param.strategy.upper_model_deiv_f)
+
         for md_sys_dir in md_sys_dir_list:
             sub_md_sys_dir_list =search_files(md_sys_dir, get_md_sys_template_name())
             for sub_md_sys in sub_md_sys_dir_list:
@@ -313,6 +323,13 @@ class Explore(object):
                     copy_file(file, os.path.join(self.real_md_dir, os.path.basename(file)))
                 for file in md_slurm_scripts:
                     copy_file(file, os.path.join(self.real_md_dir, os.path.basename(file)))
+            if os.path.exists(os.path.join(md_sys_dir, "model_devi_distribution.png")):
+                copy_file(os.path.join(md_sys_dir, "model_devi_distribution.png"),
+                    os.path.join(self.real_md_dir, os.path.basename(md_sys_dir), "model_devi_distribution.png"))
+                link_file(
+                    os.path.join(self.real_md_dir, os.path.basename(md_sys_dir), "model_devi_distribution.png"),
+                    os.path.join(self.select_dir, "model_devi_distribution-{}.png".format(os.path.basename(md_sys_dir)))
+                )
         copy_dir(self.select_dir, self.real_select_dir)
     
     '''

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/file_operation.py

@@ -65,7 +65,12 @@ def file_read_lines(file_path, data_type="float"):
 
 '''
 description: 
-    load txt data
+    load txt data: the content as :
+#    step       avg_devi_f       min_devi_f       max_devi_f       avg_devi_e       min_devi_e       max_devi_e
+        0      0.016176053      0.000004773      0.023921006      0.494110683      0.007786004      0.680908664
+       10      0.020843630      0.000576891      0.033193308      0.481147298      0.001424875      0.696843965
+       20      0.020738273      0.001127881      0.031809715      0.478043120      0.001433802      0.703810561
+        ...
 param {str} file_path
 param {*} skiprows
 return {*}

pwact/utils/tmp.py

@@ -2,8 +2,8 @@ from pwdata import Config
 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"
+def count_pwdata(work_dir):
+    
     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_pwdata(work_dir = "/data/home/wuxingxing/datas/debugs/dengjiapei/run_iter/mlmd_pwdata")
+    # count_outmlmd()
+    # save_mlmd()

{pwact-0.1.24.dist-info → pwact-0.1.26.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pwact
-Version: 0.1.24
+Version: 0.1.26
 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-0.1.26.dist-info}/RECORD

@@ -3,7 +3,7 @@ pwact/main.py,sha256=EKFcwo_gk9BWhg3zU36RW7NXMLDfyhzrtjtvcv4h5dQ,17036
 pwact/active_learning/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/active_learning/environment.py,sha256=KvyMaOXrM-HMMma4SnoOQFO6fZxDsk0Fsyyy7xqfGCo,684
 pwact/active_learning/explore/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-pwact/active_learning/explore/run_model_md.py,sha256=uSW-ZaXH7NHexnMDm3Qb7ny4rRhk9KZ3dds2D9AVDeo,19891
+pwact/active_learning/explore/run_model_md.py,sha256=opflniIxbT8SSPNwkGXcd8j_GVpWvDexhFhxYXXO8Yk,21053
 pwact/active_learning/explore/select_image.py,sha256=dmsMoxFwQ7JDPHK2vRFzUfXeEovT86cmUnmEm-qrfwE,12665
 pwact/active_learning/init_bulk/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/active_learning/init_bulk/aimd.py,sha256=XzDlX2vylaljQKoUnv6nrI2NfiOdHZpq8qr3DenA1F4,10465
@@ -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
@@ -40,22 +40,22 @@ pwact/data_format/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
 pwact/data_format/configop.py,sha256=S2WaES4-9_FX_o6fLaBMw2uSIF1cUMLGj9APRRASy6Q,11984
 pwact/utils/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pwact/utils/constant.py,sha256=ZM43rI0JNHA_nVKdRW1YvPGCEkomRNgdmA3_L8hAVSY,18379
-pwact/utils/file_operation.py,sha256=O26X-qUQuSkVRSVnJx4BPDrPtueVW7sfNvdJ_Y-PN2Q,8554
+pwact/utils/file_operation.py,sha256=LFQ247afF_nUhxagZTYqIYs9GrJCwsiI2EuDhoxWIKQ,9032
 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=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=en_GltoNwfA40vSHttMRi9cEg-8xnPZlvnnBq1_vHfw,2285
 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-0.1.26.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
+pwact-0.1.26.dist-info/METADATA,sha256=8wGRhGuChezjba5MhX5Sk4xWOWuBIs1tmzdiSFHckcU,3659
+pwact-0.1.26.dist-info/WHEEL,sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo,92
+pwact-0.1.26.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
+pwact-0.1.26.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
+pwact-0.1.26.dist-info/RECORD,,