fix: handle filtered interstitial tasks

Coding-Agent: Codex
Codex-Version: codex-cli 0.149.0
Model: gpt-5.6-sol
Reasoning-Effort: xhigh

Author: njzjz-bot

dpgen/auto_test/Interstitial.py

@@ -183,6 +183,10 @@ def make_confs(self, path_to_work, path_to_equi, refine=False):
                 insert_element_task = os.path.join(path_to_work, "element.out")
                 if os.path.isfile(insert_element_task):
                     os.remove(insert_element_task)
+                # Keep the task metadata present even when every generated
+                # interstitial is rejected by a configuration filter.
+                with open(insert_element_task, "w"):
+                    pass
 
                 for ii in self.insert_ele:
                     pre_vds = InterstitialGenerator()
@@ -467,8 +471,11 @@ def make_confs(self, path_to_work, path_to_equi, refine=False):
         return task_list
 
     def post_process(self, task_list):
-        if True:
-            fin1 = open(os.path.join(task_list[0], "..", "element.out"))
+        """Adjust generated LAMMPS atom types for interstitial tasks."""
+        if not task_list:
+            return
+
+        with open(os.path.join(task_list[0], "..", "element.out")) as fin1:
             for ii in task_list:
                 conf = os.path.join(ii, "conf.lmp")
                 inter = os.path.join(ii, "inter.json")
@@ -492,7 +499,6 @@ def post_process(self, task_list):
                         with open(conf, "w+") as fout:
                             for jj in conf_line:
                                 print(jj, file=fout)
-            fin1.close()
 
     def task_type(self):
         return self.parameter["type"]

tests/auto_test/test_interstitial.py

@@ -105,3 +105,25 @@ def test_make_confs_bcc(self):
             center = (inter_site1.coords + inter_site2.coords) / 2
             self.assertTrue((center[0] - center[1]) < 1e-4)
             self.assertTrue((center[1] - center[2]) < 1e-4)
+
+    def test_make_confs_when_all_interstitials_are_filtered(self):
+        """An empty filtered result should remain a valid property setup."""
+        shutil.copy(
+            os.path.join(self.source_path, "CONTCAR_V_bcc"),
+            os.path.join(self.equi_path, "CONTCAR"),
+        )
+        parameter = {
+            "type": "interstitial",
+            "supercell": [1, 1, 1],
+            "insert_ele": ["V"],
+            "conf_filters": {"min_dist": 100.0},
+        }
+        interstitial = Interstitial(parameter)
+
+        task_list = interstitial.make_confs(self.target_path, self.equi_path)
+
+        self.assertEqual([], task_list)
+        element_out = os.path.join(self.target_path, "element.out")
+        self.assertTrue(os.path.isfile(element_out))
+        self.assertEqual(0, os.path.getsize(element_out))
+        interstitial.post_process(task_list)