Fix bugs (#107)

1. init_data_sys can be str
2. not overwriting the batch size in dp input script
3. update dependencies.

Co-authored-by: Han Wang <wang_han@iapcm.ac.cn>

dpgen2/entrypoint/args.py

@@ -126,7 +126,7 @@ def input_args():
         Argument("type_map", list, optional=False, doc=doc_type_map),
         Argument("mass_map", list, optional=False, doc=doc_mass_map),
         Argument("init_data_prefix", str, optional=True, default=None, doc=doc_init_data_prefix),
-        Argument("init_data_sys", list, optional=False, default=None, doc=doc_init_sys),
+        Argument("init_data_sys", [list,str], optional=False, default=None, doc=doc_init_sys),
     ]
 
 

dpgen2/op/run_dp_train.py

@@ -190,12 +190,12 @@ def write_data_to_input_script(
         if major_version == "1":
             # v1 behavior
             odict['training']['systems'] = data_list
-            odict['training']['batch_size'] = "auto"
+            odict['training'].setdefault('batch_size', "auto")
             odict['training']['auto_prob_style'] = auto_prob_str
         elif major_version == "2":
             # v2 behavior
             odict['training']['training_data']['systems'] = data_list
-            odict['training']['training_data']['batch_size'] = "auto"
+            odict['training']['training_data'].setdefault('batch_size', "auto")
             odict['training']['training_data']['auto_prob'] = auto_prob_str
             odict['training'].pop('validation_data', None)
         else:

pyproject.toml

@@ -17,9 +17,10 @@ classifiers = [
 dependencies = [
 	     'numpy',
 	     'dpdata',
-	     'pydflow>=1.6.18',
+	     'pydflow>=1.6.23',
 	     'dargs>=0.3.1',
 	     'scipy',
+	     'lbg',
 ]
 requires-python = ">=3.7"
 readme = "README.md"