pwact 0.1.28__tar.gz → 0.2.0__tar.gz

{pwact-0.1.28 → pwact-0.2.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pwact
-Version: 0.1.28
+Version: 0.2.0
 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-0.2.0/pwact/active_learning/environment.py

@@ -0,0 +1,18 @@
+import subprocess
+import pkg_resources
+def check_envs():
+    # for pwmat
+    comm_info()
+
+def comm_info():
+    print("\n" + "=" * 50) 
+    print("         PWACT Basic Information")
+    print("=" * 50) 
+    print("Version: 0.2.0")
+    print("Compatible pwdata: >= 0.5.0")
+    print("Compatible MatPL: >= 2025.3")
+    print("Contact: support@pwmat.com")
+    print("Citation: https://github.com/LonxunQuantum/MatPL")
+    print("Manual online: http://doc.lonxun.com/PWMLFF/")
+    print("=" * 50)  
+    print("\n\n")

{pwact-0.1.28 → pwact-0.2.0}/pwact/active_learning/user_input/train_param/nep_param.py

@@ -250,11 +250,11 @@ class NepParam(object):
             error_log = "the input 'l_max' should has 3 values. The values should be [4, 0, 0] (only use three body features), [4, 2, 0] (use 3 and 4 body features) or [4, 2, 1] (use 3,4,5 body features).\n"
             raise Exception(error_log)
         if "fitting_net" in model_dict.keys():
-            self.neuron = self.get_parameter("network_size", model_dict["fitting_net"], [100]) # number of neurons in the hidden layer
+            self.neuron = self.get_parameter("network_size", model_dict["fitting_net"], [40]) # number of neurons in the hidden layer
             if not isinstance(self.neuron, list):
                 self.neuron = [self.neuron]
         else:
-            self.neuron = [100]
+            self.neuron = [40]
         if self.neuron[-1] != 1:
             self.neuron.append(1) # output layer of fitting net
         self.set_feature_params()

{pwact-0.1.28 → pwact-0.2.0}/pwact/active_learning/user_input/train_param/work_file_param.py

@@ -231,7 +231,7 @@ class WorkFileStructure(object):
         # self._set_data_file_paths(trainSetDir, dRFeatureInputDir, dRFeatureOutputDir, trainDataPath, validDataPath)
 
     def set_nep_native_file_paths(self):
-        self.nep_model_file = "nep_to_lmps.txt"
+        self.nep_model_file = "nep5.txt"
                                  
     def get_data_file_structure(self):
         file_dict = {}

{pwact-0.1.28 → pwact-0.2.0}/pwact/main.py

@@ -236,7 +236,6 @@ def kill_job():
     # system_json = json.load(open(sys.argv[3]))
     # if "work_dir" in system_json.keys():
     #     os.chdir(system_json["work_dir"])
-    os.chdir("/data/home/wuxingxing/codespace/dev_pwact/al_dir/si_5_pwmat/init_bulk")
     try:
         with open("./PID", 'r') as rf:
             pid_str_info = rf.readline().split()

{pwact-0.1.28 → pwact-0.2.0}/pwact/utils/app_lib/lammps.py

@@ -24,7 +24,7 @@ def make_pair_style(md_type, forcefiled, atom_type:list[int], dump_info:str):
         pair_names = ""
         for fi in forcefiled:
             pair_names += "{} ".format(os.path.basename(fi))
-        pair_style = "pair_style   pwmlff   {} {} {}\n".format(len(forcefiled), pair_names, dump_info)
+        pair_style = "pair_style   matpl  {} {}\n".format(pair_names, dump_info)
     atom_names = " ".join(map(str, atom_type))
     pair_style += "pair_coeff       * * {}\n".format(atom_names)
     return pair_style

{pwact-0.1.28 → pwact-0.2.0}/pwact/utils/constant.py

@@ -407,7 +407,7 @@ class TRAIN_FILE_STRUCTUR:
 
     # nep model
     nep_model_name ="nep_model.ckpt"
-    nep_model_lmps = "nep_to_lmps.txt"
+    nep_model_lmps = "nep5.txt"
 
 class EXPLORE_FILE_STRUCTURE:
     kpu= "kpu"

{pwact-0.1.28 → pwact-0.2.0}/pwact.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pwact
-Version: 0.1.28
+Version: 0.2.0
 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-0.1.28 → pwact-0.2.0}/setup.py

@@ -5,7 +5,7 @@ with open("README.md", "r") as fh:
 
 setuptools.setup(
     name="pwact", 
-    version="0.1.28",
+    version="0.2.0",
     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-0.1.28/pwact/active_learning/environment.py

@@ -1,16 +0,0 @@
-import subprocess
-import pkg_resources
-def check_envs():
-    # for pwmat
-    pass
-    # check pwdata
-    # try:
-    #     package_version = pkg_resources.get_distribution('pwdata').version
-    #     if pkg_resources.parse_version(min_version) <= pkg_resources.parse_version(package_version) <= pkg_resources.parse_version(max_version):
-    #         print(f"{package_name} version {package_version} is within the required range [{min_version}, {max_version}].")
-    #         return True
-    #     else:
-    #         print(f"{package_name} version {package_version} is NOT within the required range [{min_version}, {max_version}].")
-    #         return False
-
-    # check PWMLFF???