validate traj before conf selection (#147)

Co-authored-by: Han Wang <wang_han@iapcm.ac.cn>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

dpgen2/op/select_confs.py

@@ -14,6 +14,7 @@
     OPIO,
     Artifact,
     BigParameter,
+    FatalError,
     OPIOSign,
 )
 
@@ -79,6 +80,7 @@ def execute(
 
         trajs = ip["trajs"]
         model_devis = ip["model_devis"]
+        trajs, model_devis = SelectConfs.validate_trajs(trajs, model_devis)
 
         confs, report = conf_selector.select(
             trajs,
@@ -92,3 +94,23 @@ def execute(
                 "confs": confs,
             }
         )
+
+    @staticmethod
+    def validate_trajs(
+        trajs,
+        model_devis,
+    ):
+        ntrajs = len(trajs)
+        if ntrajs != len(model_devis):
+            raise FatalError(
+                "length of trajs list is not equal to the " "model_devis list"
+            )
+        rett = []
+        retm = []
+        for tt, mm in zip(trajs, model_devis):
+            if (tt is None and mm is not None) or (tt is not None and mm is None):
+                raise FatalError("trajs frame is {tt} while model_devis frame is {mm}")
+            elif tt is not None and mm is not None:
+                rett.append(tt)
+                retm.append(mm)
+        return rett, retm

tests/test_select_confs.py

@@ -33,6 +33,7 @@
     OP,
     OPIO,
     Artifact,
+    FatalError,
     OPIOSign,
     PythonOPTemplate,
 )
@@ -124,3 +125,25 @@ def test(self):
         self.assertTrue(confs[1].is_file())
         self.assertTrue(confs[0].read_text(), "conf of conf.0")
         self.assertTrue(confs[1].read_text(), "conf of conf.1")
+
+    def test_validate_trajs(self):
+        trajs = ["foo", "bar", None, "tar"]
+        model_devis = ["zar", "par", None, "mar"]
+        trajs, model_devis = SelectConfs.validate_trajs(trajs, model_devis)
+        self.assertEqual(trajs, ["foo", "bar", "tar"])
+        self.assertEqual(model_devis, ["zar", "par", "mar"])
+
+        trajs = ["foo", "bar", None, "tar"]
+        model_devis = ["zar", "par", None]
+        with self.assertRaises(FatalError) as context:
+            trajs, model_devis = SelectConfs.validate_trajs(trajs, model_devis)
+
+        trajs = ["foo", "bar"]
+        model_devis = ["zar", None]
+        with self.assertRaises(FatalError) as context:
+            trajs, model_devis = SelectConfs.validate_trajs(trajs, model_devis)
+
+        trajs = ["foo", None]
+        model_devis = ["zar", "par"]
+        with self.assertRaises(FatalError) as context:
+            trajs, model_devis = SelectConfs.validate_trajs(trajs, model_devis)