Merge pull request #648 from JonathanSchmidt1/LDAU

Author: utf

src/atomate2/vasp/sets/base.py

@@ -236,8 +236,9 @@ class VaspInputGenerator(InputGenerator):
         so these keys can be defined in one of two ways, e.g. either
         {"LDAUU":{"O":{"Fe":5}}} to set LDAUU for Fe to 5 in an oxide, or
         {"LDAUU":{"Fe":5}} to set LDAUU to 5 regardless of the input structure.
-        To set magmoms, pass a dict mapping element symbols to magnetic moments, e.g.
-        {"MAGMOM": {"Co": 1}}.
+        To set magmoms, pass a dict mapping the strings of species to magnetic
+        moments, e.g. {"MAGMOM": {"Co": 1}} or {"MAGMOM": {"Fe2+,spin=4": 3.7}} in the
+        case of a site with Species("Fe2+", spin=4).
         If None is given, that key is unset. For example, {"ENCUT": None} will remove
         ENCUT from the incar settings.
     user_kpoints_settings
@@ -655,7 +656,7 @@ def _get_incar(
             if k == "MAGMOM":
                 incar[k] = _get_magmoms(
                     structure,
-                    magmoms=self.user_incar_settings.get("MAGMOMS", {}),
+                    magmoms=self.user_incar_settings.get("MAGMOM", {}),
                     config_magmoms=config_magmoms,
                 )
             elif k in ("LDAUU", "LDAUJ", "LDAUL") and incar_settings.get("LDAU", False):
@@ -726,7 +727,9 @@ def _get_incar(
 
         # Finally, re-apply `self.user_incar_settings` to make sure any accidentally
         # overwritten settings are changed back to the intended values.
-        _apply_incar_updates(incar, self.user_incar_settings)
+        # skip dictionary parameters to avoid dictionaries appearing in the INCAR
+        skip = ["LDAUU", "LDAUJ", "LDAUL", "MAGMOM"]
+        _apply_incar_updates(incar, self.user_incar_settings, skip=skip)
 
         return incar
 

tests/vasp/test_sets.py

@@ -74,6 +74,10 @@ def test_user_incar_settings():
         "NSW": 5_000,
         "PREC": 10,  # wrong type, should be string.
         "SIGMA": 20,
+        "LDAUU": {"H": 5.0},
+        "LDAUJ": {"H": 6.0},
+        "LDAUL": {"H": 3.0},
+        "LDAUTYPE": 2,
     }
 
     static_set_generator = StaticSetGenerator(user_incar_settings=uis)
@@ -82,6 +86,8 @@ def test_user_incar_settings():
     for key in uis:
         if isinstance(incar[key], str):
             assert incar[key].lower() == uis[key].lower()
+        elif isinstance(uis[key], dict):
+            assert incar[key] == [uis[key][str(site.specie)] for site in structure]
         else:
             assert incar[key] == uis[key]
 
@@ -92,9 +98,9 @@ def test_user_incar_settings():
         ("struct_no_magmoms", {}),
         ("struct_with_magmoms", {}),
         ("struct_with_spin", {}),
-        ("struct_no_magmoms", {"MAGMOM": [3.7, 0.8]}),
-        ("struct_with_magmoms", {"MAGMOM": [3.7, 0.8]}),
-        ("struct_with_spin", {"MAGMOM": [3.7, 0.8]}),
+        ("struct_no_magmoms", {"MAGMOM": {"Fe": 3.7, "O": 0.8}}),
+        ("struct_with_magmoms", {"MAGMOM": {"Fe": 3.7, "O": 0.8}}),
+        ("struct_with_spin", {"MAGMOM": {"Fe2+,spin=4": 3.7, "O2-,spin=0.63": 0.8}}),
     ],
 )
 def test_incar_magmoms_precedence(structure, user_incar_settings, request) -> None:
@@ -121,7 +127,9 @@ def test_incar_magmoms_precedence(structure, user_incar_settings, request) -> No
     has_struct_spin = getattr(structure.species[0], "spin", None) is not None
 
     if user_incar_settings:  # case 1
-        assert incar_magmom == user_incar_settings["MAGMOM"]
+        assert incar_magmom == [
+            user_incar_settings["MAGMOM"][str(site.specie)] for site in structure
+        ]
     elif has_struct_magmom:  # case 2
         assert incar_magmom == structure.site_properties["magmom"]
     elif has_struct_spin:  # case 3