pwact 0.1.25__tar.gz → 0.1.27__tar.gz

{pwact-0.1.25 → pwact-0.1.27}/PKG-INFO

@@ -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 → pwact-0.1.27}/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-0.1.25 → pwact-0.1.27}/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-0.1.27/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-0.1.25 → pwact-0.1.27}/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-0.1.25 → pwact-0.1.27}/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 → pwact-0.1.27}/pwact.egg-info/PKG-INFO

@@ -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 → pwact-0.1.27}/pwact.egg-info/SOURCES.txt

@@ -60,4 +60,6 @@ pwact/utils/app_lib/common.py
 pwact/utils/app_lib/cp2k.py
 pwact/utils/app_lib/cp2k_dp.py
 pwact/utils/app_lib/lammps.py
-pwact/utils/app_lib/pwmat.py
+pwact/utils/app_lib/pwmat.py
+pwact/utils/draw/__init__.py
+pwact/utils/draw/hist_model_devi.py

{pwact-0.1.25 → pwact-0.1.27}/setup.py

@@ -5,7 +5,7 @@ with open("README.md", "r") as fh:
 
 setuptools.setup(
     name="pwact", 
-    version="0.1.25",
+    version="0.1.27",
     author="LonxunQuantum",
     author_email="lonxun@pwmat.com",
     description="PWACT is an open-source automated active learning platform based on PWMLFF for efficient data sampling.",