feat(fix): add MACE type of interation for Lammps.py; fix potential u…

…ndeleted issue in post OP in property_ops.py
ZLI-afk · Feb 22, 2024 · 131618b · 131618b
1 parent 180b2cb
commit 131618b
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Showing 2 changed files with 10 additions and 6 deletions.
diff --git a/apex/op/property_ops.py b/apex/op/property_ops.py
@@ -20,6 +20,7 @@ class PropsMake(OP):
     """
     OP class for making calculation tasks (make property)
     """
+
     def __init__(self):
         pass
 
@@ -165,7 +166,7 @@ def execute(self, op_in: OPIO) -> OPIO:
             shutil.copytree(input_post, './', dirs_exist_ok=True)
         else:
             os.chdir(input_all)
-            #src_path = str(input_post) + str(local_path)
+            # src_path = str(input_post) + str(local_path)
             shutil.copytree(src_path, './', dirs_exist_ok=True)
 
         if ("cal_setting" in prop_param
@@ -187,7 +188,10 @@ def execute(self, op_in: OPIO) -> OPIO:
         if inter_type in LAMMPS_INTER_TYPE:
             os.chdir(abs_path_to_prop)
             inter_files_name = []
-            inter_files_name.extend([inter_param["model"]])
+            if type(inter_param["model"]) is str:
+                inter_files_name = [inter_param["model"]]
+            elif type(inter_param["model"]) is list:
+                inter_files_name.extend(inter_param["model"])
             for file in inter_files_name:
                 cmd = f"for kk in task.*; do rm -f $kk/{file}; done"
                 subprocess.call(cmd, shell=True)
@@ -200,13 +204,12 @@ def execute(self, op_in: OPIO) -> OPIO:
         for ii in copy_dir_list:
             shutil.copytree(input_all / ii, ii, dirs_exist_ok=True)
         retrieve_path = [Path(ii) for ii in copy_dir_list]
-        #out_path = Path(cwd) / 'retrieve_pool'
-        #os.mkdir(out_path)
-        #shutil.copytree(input_all / path_to_prop,
+        # out_path = Path(cwd) / 'retrieve_pool'
+        # os.mkdir(out_path)
+        # shutil.copytree(input_all / path_to_prop,
         #                out_path / path_to_prop, dirs_exist_ok=True)
 
         op_out = OPIO({
             'retrieve_path': retrieve_path
         })
         return op_out
-
diff --git a/tests/test_lammps.py b/tests/test_lammps.py
@@ -68,6 +68,7 @@ def test_set_inter_type_func(self):
     def test_set_model_param(self):
         self.Lammps.set_model_param()
         model_param = {
+            "type": "deepmd",
             "model_name": ["frozen_model.pb"],
             "param_type": {"Al": 0},
             "deepmd_version": "1.1.0",