fix: normalize task configurations without caller mutation

dpgen2/exploration/task/make_task_group_from_config.py

@@ -587,6 +587,7 @@ def config_strip_confidx(
 
 
 def make_calypso_task_group_from_config(config):
+    config = config.copy()
     config.pop("type", None)
     config = caly_normalize(config)
 
@@ -657,9 +658,11 @@ def make_lmp_task_group_from_config(
     mass_map,
     config,
 ):
-    # Work around the required conf_idx.
-    # May not be a good design!!!
-    config["conf_idx"] = [] if "conf_idx" not in config else None
+    # Configuration selection is handled by the caller, outside this helper.
+    # Supply the required normalization key only if neither spelling is present.
+    config = config.copy()
+    if "conf_idx" not in config and "sys_idx" not in config:
+        config["conf_idx"] = []
     config = lmp_normalize(config)
     config = config_strip_confidx(config)
     if config["type"] == "lmp-md":

tests/exploration/test_make_task_group_from_config.py

@@ -1,3 +1,4 @@
+import copy
 import itertools
 import os
 import textwrap
@@ -11,6 +12,9 @@
 )
 
 import numpy as np
+from dargs.dargs import (
+    ArgumentTypeError,
+)
 
 try:
     from exploration.context import (
@@ -57,12 +61,49 @@ def test_npt(self):
             self.numb_models, self.mass_map, self.config_npt
         )
         self.assertTrue(isinstance(tgroup, NPTTaskGroup))
+        self.assertNotIn("conf_idx", self.config_npt)
+        self.assertEqual(self.config_npt, {"type": "lmp-md", "Ts": [100]})
+
+    def test_npt_accepts_explicit_conf_idx_without_mutating_caller(self):
+        """Accept the explicit normalization key without changing the caller dict."""
+        config = {
+            "type": "lmp-md",
+            "Ts": [100],
+            "conf_idx": [2],
+        }
+
+        tgroup = make_lmp_task_group_from_config(
+            self.numb_models, self.mass_map, config
+        )
+
+        self.assertTrue(isinstance(tgroup, NPTTaskGroup))
+        self.assertEqual(config, {"type": "lmp-md", "Ts": [100], "conf_idx": [2]})
+        # This helper does not select configurations; set_conf is called later.
+        self.assertFalse(tgroup.conf_set)
+
+    def test_npt_accepts_sys_idx_alias_without_mutating_caller(self):
+        config = dict(self.config_npt, sys_idx=[2])
+        before = copy.deepcopy(config)
+        tgroup = make_lmp_task_group_from_config(
+            self.numb_models, self.mass_map, config
+        )
+        self.assertIsInstance(tgroup, NPTTaskGroup)
+        self.assertEqual(config, before)
+        self.assertFalse(tgroup.conf_set)
+
+    def test_invalid_conf_idx_does_not_mutate_caller(self):
+        config = dict(self.config_npt, conf_idx="invalid")
+        before = copy.deepcopy(config)
+        with self.assertRaises(ArgumentTypeError):
+            make_lmp_task_group_from_config(self.numb_models, self.mass_map, config)
+        self.assertEqual(config, before)
 
     def test_template(self):
         tgroup = make_lmp_task_group_from_config(
             self.numb_models, self.mass_map, self.config_template
         )
         self.assertTrue(isinstance(tgroup, LmpTemplateTaskGroup))
+        self.assertNotIn("conf_idx", self.config_template)
         self.assertFalse(tgroup.strict_revisions)
 
     def test_template_strict_revisions(self):
@@ -137,3 +178,12 @@ def test_make_caly_input(self):
     def test_caly_task_group(self):
         tgroup = make_calypso_task_group_from_config(self.config)
         self.assertTrue(isinstance(tgroup, CalyTaskGroup))
+
+    def test_caly_does_not_mutate_caller(self):
+        config = dict(self.config, type="calypso")
+        before = copy.deepcopy(config)
+        tgroup = make_calypso_task_group_from_config(config)
+        self.assertIsInstance(tgroup, CalyTaskGroup)
+        self.assertEqual(config, before)
+        tgroup.name_of_atoms[0] = "Na"
+        self.assertEqual(config, before)