Add test for aims density conversions

src/pymatgen/util/testing/aims.py

@@ -84,6 +84,7 @@ def comp_system(
     generator_cls: type,
     properties: list[str] | None = None,
     prev_dir: str | None | Path = None,
+    user_kpt_settings: dict[str, Any] | None = None,
 ) -> None:
     """Compare files generated by tests with ones in reference directories.
 
@@ -96,16 +97,24 @@ def comp_system(
         generator_cls (type): The class of the generator
         properties (list[str] | None): The list of properties to calculate
         prev_dir (str | Path | None): The previous directory to pull outputs from
+        user_kpt_settings (dict[str, Any] | None): settings for k-point density in FHI-aims
 
     Raises:
         AssertionError: If the input files are not the same
     """
+    if user_kpt_settings is None:
+        user_kpt_settings = {}
+
     k_point_density = user_params.pop("k_point_density", 20)
 
     try:
-        generator = generator_cls(user_params=user_params, k_point_density=k_point_density)
+        generator = generator_cls(
+            user_params=user_params,
+            k_point_density=k_point_density,
+            user_kpoints_settings=user_kpt_settings,
+        )
     except TypeError:
-        generator = generator_cls(user_params=user_params)
+        generator = generator_cls(user_params=user_params, user_kpoints_settings=user_kpt_settings)
 
     input_set = generator.get_input_set(structure, prev_dir, properties)
     input_set.write_input(work_dir / test_name)

tests/io/aims/aims_input_generator_ref/static-no-kgrid-si/parameters.json

@@ -4,7 +4,7 @@
   "species_dir": "/home/tpurcell/git/atomate2/tests/aims/species_dir/light",
   "k_grid": [
     12,
-    12,
-    12
+    6,
+    4
   ]
 }

tests/io/aims/test_sets/test_static_generator.py

@@ -2,6 +2,8 @@
 
 from pathlib import Path
 
+import numpy as np
+
 from pymatgen.io.aims.sets.core import StaticSetGenerator
 from pymatgen.util.testing.aims import O2, Si, comp_system
 
@@ -19,7 +21,8 @@ def test_static_si(tmp_path):
 
 def test_static_si_no_kgrid(tmp_path):
     parameters = {"species_dir": "light"}
-    comp_system(Si, parameters, "static-no-kgrid-si", tmp_path, ref_path, StaticSetGenerator)
+    Si_supercell = Si.make_supercell(np.array([[1, 0, 0], [0, 2, 0], [0, 0, 3]]), in_place=False)
+    comp_system(Si_supercell, parameters, "static-no-kgrid-si", tmp_path, ref_path, StaticSetGenerator)
 
 
 def test_static_o2(tmp_path):