Support keywords of pair_style for LmpTemplateTaskGroup

dpgen2/exploration/task/lmp_template_task_group.py

@@ -43,14 +43,19 @@ def set_lmp(
         plm_template_fname: Optional[str] = None,
         revisions: dict = {},
         traj_freq: int = 10,
+        extra_pair_style_args: str = "",
     ) -> None:
         self.lmp_template = Path(lmp_template_fname).read_text().split("\n")
         self.revisions = revisions
         self.traj_freq = traj_freq
+        self.extra_pair_style_args = extra_pair_style_args
         self.lmp_set = True
         self.model_list = sorted([model_name_pattern % ii for ii in range(numb_models)])
         self.lmp_template = revise_lmp_input_model(
-            self.lmp_template, self.model_list, self.traj_freq
+            self.lmp_template,
+            self.model_list,
+            self.traj_freq,
+            self.extra_pair_style_args,
         )
         self.lmp_template = revise_lmp_input_dump(self.lmp_template, self.traj_freq)
         if plm_template_fname is not None:
@@ -138,12 +143,20 @@ def find_only_one_key(lmp_lines, key):
     return found[0]
 
 
-def revise_lmp_input_model(lmp_lines, task_model_list, trj_freq, deepmd_version="1"):
+def revise_lmp_input_model(
+    lmp_lines, task_model_list, trj_freq, extra_pair_style_args="", deepmd_version="1"
+):
     idx = find_only_one_key(lmp_lines, ["pair_style", "deepmd"])
+    if extra_pair_style_args:
+        extra_pair_style_args = " " + extra_pair_style_args
     graph_list = " ".join(task_model_list)
-    lmp_lines[idx] = "pair_style      deepmd %s out_freq %d out_file model_devi.out" % (
-        graph_list,
-        trj_freq,
+    lmp_lines[idx] = (
+        "pair_style      deepmd %s out_freq %d out_file model_devi.out%s"
+        % (
+            graph_list,
+            trj_freq,
+            extra_pair_style_args,
+        )
     )
     return lmp_lines
 

dpgen2/exploration/task/make_task_group_from_config.py

@@ -100,6 +100,7 @@ def lmp_template_task_group_args():
     doc_plm_template_fname = "The file name of plumed input template"
     doc_revisions = "The revisions. Should be a dict providing the key - list of desired values pair. Key is the word to be replaced in the templates, and it may appear in both the lammps and plumed input templates. All values in the value list will be enmerated."
     doc_traj_freq = "The frequency of dumping configurations and thermodynamic states"
+    doc_extra_pair_style_args = "The extra arguments for pair_style"
 
     return [
         Argument("conf_idx", list, optional=False, doc=doc_conf_idx, alias=["sys_idx"]),
@@ -125,7 +126,7 @@ def lmp_template_task_group_args():
             doc=doc_plm_template_fname,
             alias=["plm_template", "plm"],
         ),
-        Argument("revisions", dict, optional=True, default={}),
+        Argument("revisions", dict, optional=True, default={}, doc=doc_revisions),
         Argument(
             "traj_freq",
             int,
@@ -134,6 +135,13 @@ def lmp_template_task_group_args():
             doc=doc_traj_freq,
             alias=["t_freq", "trj_freq", "trj_freq"],
         ),
+        Argument(
+            "extra_pair_style_args",
+            str,
+            optional=True,
+            default="",
+            doc=doc_extra_pair_style_args,
+        ),
     ]