add option to select backends TF/PT

dpgen/generator/arginfo.py

@@ -87,6 +87,9 @@ def training_args() -> list[Argument]:
     list[dargs.Argument]
         List of training arguments.
     """
+    doc_train_backend = (
+        "The backend of the training. Currently only support tensorflow and pytorch."
+    )
     doc_numb_models = "Number of models to be trained in 00.train. 4 is recommend."
     doc_training_iter0_model_path = "The model used to init the first iter training. Number of element should be equal to numb_models."
     doc_training_init_model = "Iteration > 0, the model parameters will be initilized from the model trained at the previous iteration. Iteration == 0, the model parameters will be initialized from training_iter0_model_path."
@@ -123,6 +126,13 @@ def training_args() -> list[Argument]:
     doc_training_finetune_model = "At interation 0, finetune the model parameters from the given frozen models. Number of element should be equal to numb_models."
 
     return [
+        Argument(
+            "train_backend",
+            str,
+            optional=True,
+            default="tensorflow",
+            doc=doc_train_backend,
+        ),
         Argument("numb_models", int, optional=False, doc=doc_numb_models),
         Argument(
             "training_iter0_model_path",
@@ -895,6 +905,20 @@ def fp_style_custom_args() -> list[Argument]:
     ]
 
 
+# gpaw
+def fp_style_gpaw_args() -> list[Argument]:
+    doc_fp_gpaw_runfile = "Input file to run GPAW."
+    return [
+        Argument(
+            "fp_gpaw_runfile",
+            str,
+            optional=True,
+            default="gpaw_singlepoint.py",
+            doc=doc_fp_gpaw_runfile,
+        )
+    ]
+
+
 def fp_style_variant_type_args() -> Variant:
     doc_fp_style = "Software for First Principles."
     doc_amber_diff = (
@@ -924,6 +948,7 @@ def fp_style_variant_type_args() -> Variant:
             Argument("pwmat", dict, [], doc="TODO: add doc"),
             Argument("pwscf", dict, fp_style_pwscf_args()),
             Argument("custom", dict, fp_style_custom_args(), doc=doc_custom),
+            Argument("gpaw", dict, fp_style_gpaw_args()),
         ],
         optional=False,
         doc=doc_fp_style,