fix: default init submissions to API 1.0

dpgen/data/reaction.py

@@ -98,7 +98,7 @@ def run_reaxff(jdata, mdata, log_file="reaxff_log"):
         [trj_path],
         outlog=log_file,
         errlog=log_file,
-        api_version=mdata.get("api_version", "0.9"),
+        api_version=mdata.get("api_version", "1.0"),
     )
 
 
@@ -146,7 +146,7 @@ def run_build_dataset(jdata, mdata, log_file="build_log"):
         [f"dataset_{dataset_name}_gjf"],
         outlog=log_file,
         errlog=log_file,
-        api_version=mdata.get("api_version", "0.9"),
+        api_version=mdata.get("api_version", "1.0"),
     )
 
 
@@ -191,7 +191,7 @@ def run_fp(jdata, mdata, log_file="output", forward_common_files=[]):
         [log_file],
         outlog=log_file,
         errlog=log_file,
-        api_version=mdata.get("api_version", "0.9"),
+        api_version=mdata.get("api_version", "1.0"),
     )
 
 

dpgen/data/surf.py

@@ -601,7 +601,7 @@ def run_vasp_relax(jdata, mdata):
         forward_common_files,
         forward_files,
         backward_files,
-        api_version=mdata.get("api_version", "0.9"),
+        api_version=mdata.get("api_version", "1.0"),
     )
 
 

tests/data/test_init_api_version.py

@@ -0,0 +1,64 @@
+import unittest
+from unittest.mock import patch
+
+from dpgen.data import reaction, surf
+
+
+class TestInitApiVersionDefaults(unittest.TestCase):
+    def test_reaction_stages_default_to_supported_api(self):
+        mdata = {
+            "reaxff_command": "lmp",
+            "reaxff_machine": {},
+            "reaxff_resources": {},
+            "build_command": "build",
+            "build_machine": {},
+            "build_resources": {"cpu_per_node": 1},
+            "fp_command": "fp",
+            "fp_machine": {},
+            "fp_resources": {"cpu_per_node": 1},
+            "fp_group_size": 1,
+        }
+        jdata = {
+            "type_map": ["H"],
+            "cutoff": 3.0,
+            "dataset_size": 1,
+            "qmkeywords": "force",
+        }
+
+        with (
+            patch.object(reaction.glob, "glob", return_value=["task.000"]),
+            patch.object(reaction, "make_submission_compat") as submit,
+        ):
+            reaction.run_reaxff(jdata, mdata)
+            reaction.run_build_dataset(jdata, mdata)
+            reaction.run_fp(jdata, mdata)
+
+        self.assertEqual(submit.call_count, 3)
+        for call in submit.call_args_list:
+            self.assertEqual(call.kwargs["api_version"], "1.0")
+
+    def test_surface_relaxation_defaults_to_supported_api(self):
+        jdata = {"out_dir": "out"}
+        mdata = {
+            "fp_command": "vasp",
+            "fp_group_size": 1,
+            "fp_resources": {},
+            "fp_machine": {},
+        }
+
+        with (
+            patch.object(
+                surf.glob,
+                "glob",
+                side_effect=[[], ["out/02.md/sys-0000/scale-1.000/000000"]],
+            ),
+            patch.object(surf, "_vasp_check_fin", return_value=False),
+            patch.object(surf, "make_submission_compat") as submit,
+        ):
+            surf.run_vasp_relax(jdata, mdata)
+
+        self.assertEqual(submit.call_args.kwargs["api_version"], "1.0")
+
+
+if __name__ == "__main__":
+    unittest.main()