fix: accept legacy CALYPSO scalar lists

Coding-Agent: Codex
Codex-Version: codex-cli 0.151.0
Model: gpt-5.6-sol
Reasoning-Effort: xhigh

Author: njzjz-bot

dpgen/generator/arginfo.py

@@ -621,6 +621,11 @@ def model_devi_amber_args() -> list[Argument]:
     ]
 
 
+def _is_scalar_or_singleton(value) -> bool:
+    """Accept legacy one-item lists while rejecting ambiguous CALYPSO values."""
+    return not isinstance(value, list) or len(value) == 1
+
+
 def model_devi_calypso_jobs_args() -> Argument:
     """Return native CALYPSO structure-generation settings."""
     return Argument(
@@ -660,8 +665,10 @@ def model_devi_calypso_jobs_args() -> Argument:
             ),
             Argument(
                 "Volume",
-                [None, float, int],
+                [None, float, int, list[float], list[int]],
                 optional=True,
+                extra_check=_is_scalar_or_singleton,
+                extra_check_errmsg="Volume must be a scalar or a one-item list.",
                 doc="Volume per formula unit in cubic Angstrom.",
             ),
             Argument(
@@ -672,30 +679,38 @@ def model_devi_calypso_jobs_args() -> Argument:
             ),
             Argument(
                 "PsoRatio",
-                float,
+                [float, int, list[float], list[int]],
                 optional=True,
                 default=0.6,
+                extra_check=_is_scalar_or_singleton,
+                extra_check_errmsg="PsoRatio must be a scalar or a one-item list.",
                 doc="Fraction of structures generated by particle-swarm optimization.",
             ),
             Argument(
                 "PopSize",
-                int,
+                [int, list[int]],
                 optional=True,
                 default=30,
+                extra_check=_is_scalar_or_singleton,
+                extra_check_errmsg="PopSize must be an integer or a one-item list.",
                 doc="CALYPSO population size.",
             ),
             Argument(
                 "MaxStep",
-                int,
+                [int, list[int]],
                 optional=True,
                 default=5,
+                extra_check=_is_scalar_or_singleton,
+                extra_check_errmsg="MaxStep must be an integer or a one-item list.",
                 doc="Maximum particle-swarm optimization steps.",
             ),
             Argument(
                 "ICode",
-                int,
+                [int, list[int]],
                 optional=True,
                 default=1,
+                extra_check=_is_scalar_or_singleton,
+                extra_check_errmsg="ICode must be an integer or a one-item list.",
                 doc="CALYPSO local-optimization interface code.",
             ),
             Argument(
@@ -714,8 +729,10 @@ def model_devi_calypso_jobs_args() -> Argument:
             ),
             Argument(
                 "MaxNumAtom",
-                int,
+                [int, list[int]],
                 optional=True,
+                extra_check=_is_scalar_or_singleton,
+                extra_check_errmsg="MaxNumAtom must be an integer or a one-item list.",
                 doc="Maximum atoms per cell when VSC is enabled.",
             ),
             Argument(
@@ -733,9 +750,11 @@ def model_devi_calypso_jobs_args() -> Argument:
             ),
             Argument(
                 "fmax",
-                float,
+                [float, int, list[float], list[int]],
                 optional=True,
                 default=0.01,
+                extra_check=_is_scalar_or_singleton,
+                extra_check_errmsg="fmax must be a scalar or a one-item list.",
                 doc="Force convergence threshold in eV/Angstrom.",
             ),
             Argument(

dpgen/generator/lib/make_calypso.py

@@ -162,6 +162,15 @@ def _make_model_devi_buffet(jdata, calypso_run_opt_path):
             raise FileNotFoundError("input.dat")
 
 
+def _unwrap_calypso_scalar(value, name):
+    """Normalize a legacy one-item CALYPSO list to its scalar value."""
+    if not isinstance(value, list):
+        return value
+    if len(value) != 1:
+        raise ValueError(f"{name} must be a scalar or a one-item list")
+    return value[0]
+
+
 def _make_model_devi_native_calypso(iter_index, model_devi_jobs, calypso_run_opt_path):
     for iiidx, jobbs in enumerate(model_devi_jobs):
         if iter_index in jobbs.get("times"):
@@ -176,12 +185,12 @@ def _make_model_devi_native_calypso(iter_index, model_devi_jobs, calypso_run_opt
     nameofatoms = cur_job.get("NameOfAtoms")
     numberofatoms = cur_job.get("NumberOfAtoms")
     numberofformula = cur_job.get("NumberOfFormula", [1, 1])
-    volume = cur_job.get("Volume")
+    volume = _unwrap_calypso_scalar(cur_job.get("Volume"), "Volume")
     distanceofion = cur_job.get("DistanceOfIon")
-    psoratio = cur_job.get("PsoRatio", 0.6)
-    popsize = cur_job.get("PopSize", 30)
-    maxstep = cur_job.get("MaxStep", 5)
-    icode = cur_job.get("ICode", 1)
+    psoratio = _unwrap_calypso_scalar(cur_job.get("PsoRatio", 0.6), "PsoRatio")
+    popsize = _unwrap_calypso_scalar(cur_job.get("PopSize", 30), "PopSize")
+    maxstep = _unwrap_calypso_scalar(cur_job.get("MaxStep", 5), "MaxStep")
+    icode = _unwrap_calypso_scalar(cur_job.get("ICode", 1), "ICode")
     split = cur_job.get("Split", "T")
     # Cluster
 
@@ -192,10 +201,10 @@ def _make_model_devi_native_calypso(iter_index, model_devi_jobs, calypso_run_opt
     ctrlrange = None
     vsc = cur_job.get("VSC", "F")
     if vsc == "T":
-        maxnumatom = cur_job.get("MaxNumAtom")
+        maxnumatom = _unwrap_calypso_scalar(cur_job.get("MaxNumAtom"), "MaxNumAtom")
         ctrlrange = cur_job.get("CtrlRange")
     # Optimization
-    fmax = cur_job.get("fmax", 0.01)
+    fmax = _unwrap_calypso_scalar(cur_job.get("fmax", 0.01), "fmax")
     # pstress is a List which contains the target stress
     pstress = cur_job.get("PSTRESS", [0.001])
     # pressures

tests/generator/test_calypso.py

@@ -1,10 +1,13 @@
 import os
 import sys
+import tempfile
 import unittest
 from pathlib import Path
 
 import numpy as np
 
+from dpgen.generator.lib.make_calypso import _make_model_devi_native_calypso
+
 sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..")))
 __package__ = "generator"
 
@@ -132,6 +135,36 @@ def test_make_calypso_input(self):
                 os.remove("input.dat")
                 break
 
+    def test_native_input_normalizes_singleton_scalars(self):
+        """Legacy singleton lists are rendered as scalar CALYPSO values."""
+        job = {
+            "times": [0],
+            "NameOfAtoms": ["Mg"],
+            "NumberOfAtoms": [1],
+            "NumberOfFormula": [1, 1],
+            "Volume": [30],
+            "DistanceOfIon": [[1.4]],
+            "PsoRatio": [0.6],
+            "PopSize": [5],
+            "MaxStep": [3],
+            "ICode": [1],
+            "VSC": "T",
+            "MaxNumAtom": [20],
+            "CtrlRange": [[1, 20]],
+            "PSTRESS": [0.0],
+            "fmax": [0.01],
+        }
+        with tempfile.TemporaryDirectory() as tmpdir:
+            run_path = Path(tmpdir) / "calypso.000"
+            run_path.mkdir()
+            _make_model_devi_native_calypso(0, [job], [str(run_path)])
+            generated = (run_path / "input.dat").read_text()
+
+        self.assertIn("Volume = 30", generated)
+        self.assertIn("PsoRatio = 0.6", generated)
+        self.assertIn("PopSize = 5", generated)
+        self.assertNotIn("[", generated)
+
     def test_parse_calypso_input(self):
         ret = make_calypso_input(
             ["Mg", "Al", "Cu"],

tests/test_calypso_arginfo.py

@@ -62,6 +62,33 @@ def test_external_input_mode(self):
         normalized = self.arginfo.normalize_value(data)
         self.arginfo.check_value(normalized, strict=True)
 
+    def test_legacy_singleton_scalars(self):
+        """Checked-in CALYPSO inputs retain their historical list spelling."""
+        data = {
+            "model_devi_engine": "calypso",
+            **self.selection,
+            "model_devi_jobs": [
+                {
+                    "times": [0],
+                    "NameOfAtoms": ["Mg"],
+                    "NumberOfAtoms": [1],
+                    "Volume": [30],
+                    "DistanceOfIon": [[1.4]],
+                    "PsoRatio": [0.6],
+                    "PopSize": [30],
+                    "MaxStep": [5],
+                    "ICode": [1],
+                    "VSC": "T",
+                    "MaxNumAtom": [20],
+                    "CtrlRange": [[1, 20]],
+                    "fmax": [0.01],
+                }
+            ],
+        }
+
+        normalized = self.arginfo.normalize_value(data)
+        self.arginfo.check_value(normalized, strict=True)
+
 
 if __name__ == "__main__":
     unittest.main()