pwact 0.1.24__tar.gz → 0.1.25__tar.gz

{pwact-0.1.24 → pwact-0.1.25}/PKG-INFO

@@ -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 → pwact-0.1.25}/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-0.1.25/pwact/utils/tmp.py

@@ -0,0 +1,63 @@
+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"
+    dir_list = glob.glob(os.path.join(work_dir, "*"))
+    res = []
+    for dir in dir_list:
+        # train
+        train_num = np.load(os.path.join(dir, "train/energies.npy")).shape[0]
+        res.append(train_num)
+
+        if os.path.exists(os.path.join(dir, "valid/energies.npy")):
+            test_num = np.load(os.path.join(dir, "valid/energies.npy")).shape[0]
+            res.append(test_num)
+            print("{} {} {}".format( dir, train_num, test_num))
+        else:
+            print("{} {}".format(dir, train_num))
+    print(np.sum(res))
+
+def count_outmlmd():
+    work_dir = "/data/home/wuxingxing/datas/debugs/dengjiapei/run_iter/iter.0000/label/scf"
+    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()
+    # save_mlmd()

{pwact-0.1.24 → pwact-0.1.25}/pwact.egg-info/PKG-INFO

@@ -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 → pwact-0.1.25}/setup.py

@@ -5,7 +5,7 @@ with open("README.md", "r") as fh:
 
 setuptools.setup(
     name="pwact", 
-    version="0.1.24",
+    version="0.1.25",
     author="LonxunQuantum",
     author_email="lonxun@pwmat.com",
     description="PWACT is an open-source automated active learning platform based on PWMLFF for efficient data sampling.",

pwact-0.1.24/pwact/utils/tmp.py

@@ -1,29 +0,0 @@
-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"
-    dir_list = glob.glob(os.path.join(work_dir, "*"))
-    res = []
-    for dir in dir_list:
-        # train
-        train_num = np.load(os.path.join(dir, "train/energies.npy")).shape[0]
-        res.append(train_num)
-
-        if os.path.exists(os.path.join(dir, "valid/energies.npy")):
-            test_num = np.load(os.path.join(dir, "valid/energies.npy")).shape[0]
-            res.append(test_num)
-            print("{} {} {}".format( dir, train_num, test_num))
-        else:
-            print("{} {}".format(dir, train_num))
-    print(np.sum(res))
-
-def count_outmlmd():
-    work_dir = "/data/home/wuxingxing/datas/debugs/dengjiapei/run_iter/iter.0000/label/scf"
-    mlmds = glob.glob(os.path.join(work_dir, "*/*/*/OUT.MLMD"))
-    print(len(mlmds))
-
-if __name__=="__main__":
-    count_pwdata()
-    count_outmlmd()