feat: add args

dpgen2/entrypoint/args.py

@@ -198,16 +198,100 @@ def lmp_args():
     ]
 
 
+def run_expl_caly_conf_args():
+    doc_caly_model_devi_group_size = "group size for model deviation."
+    doc_run_calypso_command = "command of running calypso."
+    doc_caly_run_dp_opt_command = "command of running optimization with dp."
+    return [
+        Argument(
+            "model_devi_group_size",
+            int,
+            optional=True,
+            doc=doc_caly_model_devi_group_size,
+        ),
+        Argument(
+            "run_calypso_command",
+            str,
+            optional=True,
+            default="calypso.x",
+            doc=doc_run_calypso_command,
+        ),
+        Argument(
+            "run_opt_command",
+            str,
+            optional=True,
+            doc=doc_caly_run_dp_opt_command,
+        ),
+    ]
+
+
+def caly_args():
+    doc_config = "Configuration of calypso exploration"
+    doc_max_numb_iter = "Maximum number of iterations per stage"
+    doc_fatal_at_max = (
+        "Fatal when the number of iteration per stage reaches the `max_numb_iter`"
+    )
+    doc_output_nopbc = "Remove pbc of the output configurations"
+    doc_convergence = "The method of convergence check."
+    doc_configuration = "A list of initial configurations."
+    doc_stages = (
+        "The definition of exploration stages of type `List[List[ExplorationTaskGroup]`. "
+        "The outer list provides the enumeration of the exploration stages. "
+        "Then each stage is defined by a list of exploration task groups. "
+        "Each task group is described in :ref:`the task group definition<task_group_sec>` "
+    )
+
+    return [
+        Argument(
+            "config",
+            dict,
+            run_expl_caly_conf_args(),
+            optional=True,
+            default=RunLmp.normalize_config({}),
+            doc=doc_config,
+        ),
+        Argument(
+            "max_numb_iter", int, optional=True, default=10, doc=doc_max_numb_iter
+        ),
+        Argument(
+            "fatal_at_max", bool, optional=True, default=True, doc=doc_fatal_at_max
+        ),
+        Argument(
+            "output_nopbc", bool, optional=True, default=False, doc=doc_output_nopbc
+        ),
+        Argument(
+            "convergence",
+            dict,
+            [],
+            [variant_conv()],
+            optional=False,
+            doc=doc_convergence,
+        ),
+        Argument(
+            "configurations",
+            list,
+            [],
+            [variant_conf()],
+            optional=False,
+            repeat=True,
+            doc=doc_configuration,
+            alias=["configuration"],
+        ),
+        Argument("stages", List[List[dict]], optional=False, doc=doc_stages),
+    ]
+
+
 def variant_explore():
-    # TODO: add calypso_args
     doc = "The type of the exploration"
     doc_lmp = "The exploration by LAMMPS simulations"
     doc_calypso = "The exploration by CALYPSO structure prediction"
     return Variant(
         "type",
         [
             Argument("lmp", dict, lmp_args(), doc=doc_lmp),
-            Argument("calypso", dict, lmp_args(), doc=doc_calypso),
+            Argument("calypso", dict, caly_args(), doc=doc_calypso),
+            Argument("calypso:default", dict, caly_args(), doc=doc_calypso),
+            Argument("calypso:merge", dict, caly_args(), doc=doc_calypso),
         ],
         doc=doc,
     )

dpgen2/op/run_caly_dp_optim.py

@@ -102,7 +102,7 @@ def execute(
 
         config = ip["config"] if ip["config"] is not None else {}
         command = config.get(
-            f"run_opt_command", "python -u calypso_run_opt.py {model_name}"
+            "run_opt_command", "python -u calypso_run_opt.py model.ckpt.pt"
         )
 
         work_dir = Path(ip["task_name"])