pwact 0.1.26__py3-none-any.whl → 0.1.27__py3-none-any.whl

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-0.1.26.dist-info → pwact-0.1.27.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pwact
-Version: 0.1.26
+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-0.1.26.dist-info → pwact-0.1.27.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=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
@@ -53,9 +53,11 @@ pwact/utils/app_lib/cp2k.py,sha256=ljhCCHmZ2kfoXEXn5O7-D56EgTLn2a7H3y_TIkHiasY,1
 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-0.1.26.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,,
+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,,