pwact 0.1.25__py3-none-any.whl → 0.1.27__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

@@ -25,7 +25,7 @@ def cmd_infos(cmd_type=None):
         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 += "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\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"

pwact/utils/draw/hist_model_devi.py

@@ -0,0 +1,132 @@
+import os
+import numpy as np
+
+# import numpy as np
+import matplotlib.pyplot as plt
+
+mark_list = ["o", "^", "v", "X", "|", "*", "v", "+", '*', ' ']
+color_list = ["#006400", "#FF8C00", "#B22222", "#FF8C00" ,"#ff0099" ,\
+              "#000000" , "#BDB76B", "#999900" ,"#009999" ,"#000099" ,"#990099", "#ff9900" ]
+linestyle_list = ["--", "--", "--", "-", "-", "-"]
+
+def draw_hists_2(data, save_path, min, max, legend_label):
+    bins = np.linspace(0, max, 100)  # 根据需要调整bin的数量和范围
+    alpha = 0.5  # 透明度设置
+    plt.figure(figsize=(10, 6))  # 设置图形的大小
+
+    for i, _data in enumerate(data):
+        plt.hist(_data, bins=bins, alpha=alpha, label=legend_label[i], density=True)
+
+    # 设置坐标轴范围
+    plt.xlim(min, max)
+    
+    # 添加标题、标签、图例
+    plt.title('Distribution of model deviation', fontsize=18, fontweight='bold', family='serif')
+    plt.xlabel('Model Deviation', fontsize=14, fontweight='bold', family='serif')
+    plt.ylabel('Frequency', fontsize=14, fontweight='bold', family='serif')
+    
+    # 设置图例
+    plt.legend(loc='upper right', fontsize=15, title_fontsize='large')
+
+    # 调整坐标轴的字体大小
+    plt.tick_params(axis='both', labelsize=15)
+
+    # 添加网格
+    plt.grid(True, linestyle='--', alpha=0.7)
+
+    # 保存图像
+    plt.savefig(save_path, dpi=300, bbox_inches='tight')
+    plt.close()
+
+def read_model_devi(file_path, low=None, high=None):
+    devi_files = []
+    for path, dirList, fileList in os.walk(file_path):
+        for _ in fileList:
+            if "model_devi.out" in _:
+                devi_files.append(os.path.join(path, _))
+    data = []
+    for file in devi_files:
+        _data = np.loadtxt(file, skiprows=0)
+        if _data.shape[0] > 1:
+            data.extend(list(_data[:, 1])) # force
+    
+    right = 0
+    mid = 0
+    error = 0
+    if low is not None:
+        for d in data:
+            if d <= low:
+                right += 1
+            elif d > low and d <= high:
+                mid += 1
+            else:
+                error += 1
+    return data, devi_files, right, mid, error
+    
+def draw_hist_list(file_path:list[str], legend_label, save_path:str, low=None, high=None) :
+    data = []
+    min = None
+    max = None
+    abs_mean = []
+    abs_max = []
+    mid = 0
+    error = 0
+    right = 0
+    for file in file_path:
+        _data, devi_files, _right, _mid, _error = read_model_devi(file, low, high)
+        right += _right
+        mid += _mid
+        error += _error
+        _min = np.min(_data)
+        _max = np.max(_data)
+        min = _min if (min is None or _min < min) else min
+        max = _max if (max is None or _max > max) else max
+        data.append(_data)
+        abs_mean.append(np.mean(_data))
+        abs_max.append(np.max(_data))
+    
+    for i in range(0, len(legend_label)):
+        if low is not None:
+            legend_label[i] = "{}\nmean {} max {} right {} candidate {} error {}".format(legend_label[i], round(abs_mean[i], 3), round(abs_max[i], 3), right, mid, error)
+        else:
+            legend_label[i] = "{}\nmean {} max {}".format(legend_label[i], round(abs_mean[i], 5), round(abs_max[i], 5))
+    # print(legend_label)
+    new_data = []
+    for id, d in enumerate(data):
+        tmp = []
+        for _d in d:
+            if _d > 1.0:
+                tmp.append(1.0)
+            else:
+                tmp.append(_d)
+        new_data.append(tmp)
+    max = 1.0 if max > 1.0 else max
+    draw_hists_2(new_data, save_path, min, max, legend_label)
+
+
+
+
+if __name__ == "__main__":
+    legend_label = ["iter.0006/md/md.000.sys.000"]
+    save_dir = "/data/home/wuxingxing/datas/al_dir/djp/iter.0006/explore/md/md.000.sys.002"
+    draw_hist_list([
+        "/data/home/wuxingxing/datas/al_dir/djp/iter.0006/explore/md/md.000.sys.002"
+    ], legend_label, save_path=os.path.join(save_dir, "hist_mode_deiv_md.000.sys.002.png"))
+
+    legend_label = ["iter.0006/md/md.000.sys.001"]
+    save_dir = "/data/home/wuxingxing/datas/al_dir/djp/iter.0006/explore/md/md.000.sys.000"
+    draw_hist_list([
+        "/data/home/wuxingxing/datas/al_dir/djp/iter.0006/explore/md/md.000.sys.000"
+    ], legend_label, save_path=os.path.join(save_dir, "hist_mode_deiv_md.000.sys.000.png"))
+
+    legend_label = ["iter.0006/md/md.000.sys.002"]
+    save_dir = "/data/home/wuxingxing/datas/al_dir/djp/iter.0006/explore/md/md.000.sys.001"
+    draw_hist_list([
+        "/data/home/wuxingxing/datas/al_dir/djp/iter.0006/explore/md/md.000.sys.001"
+    ], legend_label, save_path=os.path.join(save_dir, "hist_mode_deiv_md.000.sys.001.png"))
+
+    legend_label = ["iter.0006/md/md.000.sys.003"]
+    save_dir = "/data/home/wuxingxing/datas/al_dir/djp/iter.0006/explore/md/md.000.sys.003"
+    draw_hist_list([
+        "/data/home/wuxingxing/datas/al_dir/djp/iter.0006/explore/md/md.000.sys.003"
+    ], legend_label, save_path=os.path.join(save_dir, "hist_mode_deiv_md.000.sys.003.png"), low=0.1, high=0.2)

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/mlmd_pwdata"
+def count_pwdata(work_dir):
+    
     dir_list = glob.glob(os.path.join(work_dir, "*"))
     res = []
     for dir in dir_list:
@@ -58,6 +58,6 @@ def save_mlmd():
 
 
 if __name__=="__main__":
-    count_pwdata()
+    count_pwdata(work_dir = "/data/home/wuxingxing/datas/debugs/dengjiapei/run_iter/mlmd_pwdata")
     # count_outmlmd()
     # save_mlmd()

{pwact-0.1.25.dist-info → pwact-0.1.27.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pwact
-Version: 0.1.25
+Version: 0.1.27
 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-0.1.25.dist-info → pwact-0.1.27.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=3oWe9AhCxM9rWcRs3bezD7pb1TC5o0bCcvg-k36xEPY,3726
+pwact/active_learning/user_input/cmd_infos.py,sha256=g1QW5Wi3JvmC5xEY4F-7AO1xBuJSjHG8IhZjom8haxQ,3728
 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 +40,24 @@ 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=SFzYEcNz-5rB0k2Os2tScBqiW3DMCepkuTqcsSE7RrQ,2277
+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-0.1.25.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,,
+pwact/utils/draw/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+pwact/utils/draw/hist_model_devi.py,sha256=o1Try-ekith2A7S6u1mt3zuTqaQwyw5tdURReh8BeLY,4945
+pwact-0.1.27.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
+pwact-0.1.27.dist-info/METADATA,sha256=Kk2-JzZqYkUYiqFRbvXMFLiJBj5hV-jIITIG1U2G8q0,3659
+pwact-0.1.27.dist-info/WHEEL,sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo,92
+pwact-0.1.27.dist-info/entry_points.txt,sha256=p61auAnpbn8E2WjvHNBA7rb9_NRAOCew4zdcCj33cGc,42
+pwact-0.1.27.dist-info/top_level.txt,sha256=fY1_7sH5Lke4dC9L8MbYM4fT5aat5eCkAmpkIzY1SlM,6
+pwact-0.1.27.dist-info/RECORD,,