Merge branch 'materialsproject:main' into rosen-schemas

.pre-commit-config.yaml

@@ -59,7 +59,7 @@ repos:
   - id: rst-directive-colons
   - id: rst-inline-touching-normal
 - repo: https://github.com/pre-commit/mirrors-mypy
-  rev: v0.930
+  rev: v0.931
   hooks:
   - id: mypy
     files: ^src/

requirements.txt

@@ -1,7 +1,7 @@
-pydantic==1.8.2
+pydantic==1.9.0
 pymatgen==2022.0.17
 custodian==2021.12.2
-monty==2021.12.1
+monty==2022.1.12.1
 jobflow==0.1.6
 numpy==1.21.5
 click==8.0.3

setup.py

@@ -42,14 +42,14 @@
             ],
             "amset": ["amset>=0.4.15", "pydash"],
             "docs": [
-                "sphinx==4.3.2",
+                "sphinx==4.4.0",
                 "numpydoc==1.1.0",
                 "m2r2==0.3.2",
                 "mistune==0.8.4",
-                "ipython==7.30.1",
+                "ipython==8.0.0",
                 "FireWorks==1.9.8",
-                "pydata-sphinx-theme==0.7.2",
-                "autodoc_pydantic==1.5.1",
+                "pydata-sphinx-theme==0.8.0",
+                "autodoc_pydantic==1.6.0",
                 "sphinx_panels==0.6.0",
             ],
             "tests": [

src/atomate2/utils/path.py

@@ -28,7 +28,7 @@ def get_uri(dir_name: str | Path) -> str:
     hostname = socket.gethostname()
     try:
         hostname = socket.gethostbyaddr(hostname)[0]
-    except socket.gaierror:
+    except (socket.gaierror, socket.herror):
         pass
     return f"{hostname}:{fullpath}"
 

src/atomate2/vasp/flows/elph.py

@@ -105,12 +105,12 @@ class ElectronPhononMaker(Maker):
                 input_set_generator=StaticSetGenerator(
                     auto_ispin=True,
                     user_incar_settings={"KSPACING": None, "EDIFF": 1e-5},
-                    user_kpoints_settings={"reciprocal_density": 100},
+                    user_kpoints_settings={"reciprocal_density": 50},
                 ),
             ),
             bs_maker=NonSCFMaker(
                 input_set_generator=NonSCFSetGenerator(
-                    user_kpoints_settings={"reciprocal_density": 500},  # dense BS mesh
+                    reciprocal_density=100,  # dense BS mesh
                 ),
                 task_document_kwargs={
                     "strip_bandstructure_projections": True,
@@ -258,7 +258,7 @@ class HSEElectronPhononMaker(ElectronPhononMaker):
                 input_set_generator=HSEStaticSetGenerator(
                     auto_ispin=True,
                     user_incar_settings={"KSPACING": None, "EDIFF": 1e-5},
-                    user_kpoints_settings={"reciprocal_density": 50},
+                    user_kpoints_settings={"reciprocal_density": 64},
                 )
             ),
             bs_maker=HSEBSMaker(

src/atomate2/vasp/jobs/elph.py

@@ -107,7 +107,7 @@ def make(
             A previous VASP calculation directory to copy output files from.
         """
         dim = self.min_supercell_length / np.array(structure.lattice.abc)
-        scaling_matrix = np.diag(dim.round().astype(int)).tolist()
+        scaling_matrix = np.diag(np.ceil(dim).astype(int)).tolist()
         if self.transformation_params is None:
             # only overwrite transformation params if it is not set
             self.transformation_params = ({"scaling_matrix": scaling_matrix},)

src/atomate2/vasp/run.py

@@ -146,7 +146,7 @@ def run_vasp(
         jobs = VaspJob.double_relaxation_run(split_vasp_cmd, **vasp_job_kwargs)
     elif job_type == JobType.METAGGA_OPT:
         jobs = VaspJob.metagga_opt_run(split_vasp_cmd, **vasp_job_kwargs)
-    elif job_type == JobType.METAGGA_OPT:
+    elif job_type == JobType.FULL_OPT:
         jobs = VaspJob.full_opt_run(split_vasp_cmd, **vasp_job_kwargs)
     else:
         raise ValueError(f"Unsupported job type: {job_type}")

src/atomate2/vasp/schemas/calc_types/enums.py

@@ -24,10 +24,12 @@ class RunType(ValueEnum):
     HSE06 = "HSE06"
     PB0 = "PB0"
     M06L = "M06L"
-    MBJL = "MBJL"
+    MBJ = "MBJ"
     MS0 = "MS0"
     MS1 = "MS1"
     MS2 = "MS2"
+    RSCAN = "RSCAN"
+    R2SCAN = "R2SCAN"
     RTPSS = "RTPSS"
     SCAN = "SCAN"
     TPSS = "TPSS"
@@ -36,8 +38,9 @@ class RunType(ValueEnum):
     optB88_vdW = "optB88-vdW"
     optPBE_vdW = "optPBE-vdW"
     rev_vdW_DF2 = "rev-vdW-DF2"
-    revPBE_vdW = "revPBE-vdW"
+    vdW_DF = "vdW-DF"
     vdW_DF2 = "vdW-DF2"
+    BEEF_vdW = "BEEF-vdW"
     AM05_U = "AM05+U"
     GGA_U = "GGA+U"
     PBE_U = "PBE+U"
@@ -53,10 +56,12 @@ class RunType(ValueEnum):
     HSE06_U = "HSE06+U"
     PB0_U = "PB0+U"
     M06L_U = "M06L+U"
-    MBJL_U = "MBJL+U"
+    MBJ_U = "MBJ+U"
     MS0_U = "MS0+U"
     MS1_U = "MS1+U"
     MS2_U = "MS2+U"
+    RSCAN_U = "RSCAN+U"
+    R2SCAN_U = "R2SCAN+U"
     RTPSS_U = "RTPSS+U"
     SCAN_U = "SCAN+U"
     TPSS_U = "TPSS+U"
@@ -65,8 +70,9 @@ class RunType(ValueEnum):
     optB88_vdW_U = "optB88-vdW+U"
     optPBE_vdW_U = "optPBE-vdW+U"
     rev_vdW_DF2_U = "rev-vdW-DF2+U"
-    revPBE_vdW_U = "revPBE-vdW+U"
+    vdW_DF_U = "vdW-DF+U"
     vdW_DF2_U = "vdW-DF2+U"
+    BEEF_vdW_U = "BEEF-vdW+U"
     LDA = "LDA"
     LDA_U = "LDA+U"
 
@@ -255,17 +261,17 @@ class CalcType(ValueEnum):
     M06L_Structure_Optimization = "M06L Structure Optimization"
     M06L_Deformation = "M06L Deformation"
     M06L_Unrecognized = "M06L Unrecognized"
-    MBJL_NSCF_Line = "MBJL NSCF Line"
-    MBJL_NSCF_Uniform = "MBJL NSCF Uniform"
-    MBJL_Dielectric = "MBJL Dielectric"
-    MBJL_DFPT = "MBJL DFPT"
-    MBJL_DFPT_Dielectric = "MBJL DFPT Dielectric"
-    MBJL_NMR_Nuclear_Shielding = "MBJL NMR Nuclear Shielding"
-    MBJL_NMR_Electric_Field_Gradient = "MBJL NMR Electric Field Gradient"
-    MBJL_Static = "MBJL Static"
-    MBJL_Structure_Optimization = "MBJL Structure Optimization"
-    MBJL_Deformation = "MBJL Deformation"
-    MBJL_Unrecognized = "MBJL Unrecognized"
+    MBJ_NSCF_Line = "MBJ NSCF Line"
+    MBJ_NSCF_Uniform = "MBJ NSCF Uniform"
+    MBJ_Dielectric = "MBJ Dielectric"
+    MBJ_DFPT = "MBJ DFPT"
+    MBJ_DFPT_Dielectric = "MBJ DFPT Dielectric"
+    MBJ_NMR_Nuclear_Shielding = "MBJ NMR Nuclear Shielding"
+    MBJ_NMR_Electric_Field_Gradient = "MBJ NMR Electric Field Gradient"
+    MBJ_Static = "MBJ Static"
+    MBJ_Structure_Optimization = "MBJ Structure Optimization"
+    MBJ_Deformation = "MBJ Deformation"
+    MBJ_Unrecognized = "MBJ Unrecognized"
     MS0_NSCF_Line = "MS0 NSCF Line"
     MS0_NSCF_Uniform = "MS0 NSCF Uniform"
     MS0_Dielectric = "MS0 Dielectric"
@@ -299,6 +305,28 @@ class CalcType(ValueEnum):
     MS2_Structure_Optimization = "MS2 Structure Optimization"
     MS2_Deformation = "MS2 Deformation"
     MS2_Unrecognized = "MS2 Unrecognized"
+    RSCAN_NSCF_Line = "RSCAN NSCF Line"
+    RSCAN_NSCF_Uniform = "RSCAN NSCF Uniform"
+    RSCAN_Dielectric = "RSCAN Dielectric"
+    RSCAN_DFPT = "RSCAN DFPT"
+    RSCAN_DFPT_Dielectric = "RSCAN DFPT Dielectric"
+    RSCAN_NMR_Nuclear_Shielding = "RSCAN NMR Nuclear Shielding"
+    RSCAN_NMR_Electric_Field_Gradient = "RSCAN NMR Electric Field Gradient"
+    RSCAN_Static = "RSCAN Static"
+    RSCAN_Structure_Optimization = "RSCAN Structure Optimization"
+    RSCAN_Deformation = "RSCAN Deformation"
+    RSCAN_Unrecognized = "RSCAN Unrecognized"
+    R2SCAN_NSCF_Line = "R2SCAN NSCF Line"
+    R2SCAN_NSCF_Uniform = "R2SCAN NSCF Uniform"
+    R2SCAN_Dielectric = "R2SCAN Dielectric"
+    R2SCAN_DFPT = "R2SCAN DFPT"
+    R2SCAN_DFPT_Dielectric = "R2SCAN DFPT Dielectric"
+    R2SCAN_NMR_Nuclear_Shielding = "R2SCAN NMR Nuclear Shielding"
+    R2SCAN_NMR_Electric_Field_Gradient = "R2SCAN NMR Electric Field Gradient"
+    R2SCAN_Static = "R2SCAN Static"
+    R2SCAN_Structure_Optimization = "R2SCAN Structure Optimization"
+    R2SCAN_Deformation = "R2SCAN Deformation"
+    R2SCAN_Unrecognized = "R2SCAN Unrecognized"
     RTPSS_NSCF_Line = "RTPSS NSCF Line"
     RTPSS_NSCF_Uniform = "RTPSS NSCF Uniform"
     RTPSS_Dielectric = "RTPSS Dielectric"
@@ -387,17 +415,17 @@ class CalcType(ValueEnum):
     rev_vdW_DF2_Structure_Optimization = "rev-vdW-DF2 Structure Optimization"
     rev_vdW_DF2_Deformation = "rev-vdW-DF2 Deformation"
     rev_vdW_DF2_Unrecognized = "rev-vdW-DF2 Unrecognized"
-    revPBE_vdW_NSCF_Line = "revPBE-vdW NSCF Line"
-    revPBE_vdW_NSCF_Uniform = "revPBE-vdW NSCF Uniform"
-    revPBE_vdW_Dielectric = "revPBE-vdW Dielectric"
-    revPBE_vdW_DFPT = "revPBE-vdW DFPT"
-    revPBE_vdW_DFPT_Dielectric = "revPBE-vdW DFPT Dielectric"
-    revPBE_vdW_NMR_Nuclear_Shielding = "revPBE-vdW NMR Nuclear Shielding"
-    revPBE_vdW_NMR_Electric_Field_Gradient = "revPBE-vdW NMR Electric Field Gradient"
-    revPBE_vdW_Static = "revPBE-vdW Static"
-    revPBE_vdW_Structure_Optimization = "revPBE-vdW Structure Optimization"
-    revPBE_vdW_Deformation = "revPBE-vdW Deformation"
-    revPBE_vdW_Unrecognized = "revPBE-vdW Unrecognized"
+    vdW_DF_NSCF_Line = "vdW-DF NSCF Line"
+    vdW_DF_NSCF_Uniform = "vdW-DF NSCF Uniform"
+    vdW_DF_Dielectric = "vdW-DF Dielectric"
+    vdW_DF_DFPT = "vdW-DF DFPT"
+    vdW_DF_DFPT_Dielectric = "vdW-DF DFPT Dielectric"
+    vdW_DF_NMR_Nuclear_Shielding = "vdW-DF NMR Nuclear Shielding"
+    vdW_DF_NMR_Electric_Field_Gradient = "vdW-DF NMR Electric Field Gradient"
+    vdW_DF_Static = "vdW-DF Static"
+    vdW_DF_Structure_Optimization = "vdW-DF Structure Optimization"
+    vdW_DF_Deformation = "vdW-DF Deformation"
+    vdW_DF_Unrecognized = "vdW-DF Unrecognized"
     vdW_DF2_NSCF_Line = "vdW-DF2 NSCF Line"
     vdW_DF2_NSCF_Uniform = "vdW-DF2 NSCF Uniform"
     vdW_DF2_Dielectric = "vdW-DF2 Dielectric"
@@ -409,6 +437,17 @@ class CalcType(ValueEnum):
     vdW_DF2_Structure_Optimization = "vdW-DF2 Structure Optimization"
     vdW_DF2_Deformation = "vdW-DF2 Deformation"
     vdW_DF2_Unrecognized = "vdW-DF2 Unrecognized"
+    BEEF_vdW_NSCF_Line = "BEEF-vdW NSCF Line"
+    BEEF_vdW_NSCF_Uniform = "BEEF-vdW NSCF Uniform"
+    BEEF_vdW_Dielectric = "BEEF-vdW Dielectric"
+    BEEF_vdW_DFPT = "BEEF-vdW DFPT"
+    BEEF_vdW_DFPT_Dielectric = "BEEF-vdW DFPT Dielectric"
+    BEEF_vdW_NMR_Nuclear_Shielding = "BEEF-vdW NMR Nuclear Shielding"
+    BEEF_vdW_NMR_Electric_Field_Gradient = "BEEF-vdW NMR Electric Field Gradient"
+    BEEF_vdW_Static = "BEEF-vdW Static"
+    BEEF_vdW_Structure_Optimization = "BEEF-vdW Structure Optimization"
+    BEEF_vdW_Deformation = "BEEF-vdW Deformation"
+    BEEF_vdW_Unrecognized = "BEEF-vdW Unrecognized"
     AM05_U_NSCF_Line = "AM05+U NSCF Line"
     AM05_U_NSCF_Uniform = "AM05+U NSCF Uniform"
     AM05_U_Dielectric = "AM05+U Dielectric"
@@ -576,17 +615,17 @@ class CalcType(ValueEnum):
     M06L_U_Structure_Optimization = "M06L+U Structure Optimization"
     M06L_U_Deformation = "M06L+U Deformation"
     M06L_U_Unrecognized = "M06L+U Unrecognized"
-    MBJL_U_NSCF_Line = "MBJL+U NSCF Line"
-    MBJL_U_NSCF_Uniform = "MBJL+U NSCF Uniform"
-    MBJL_U_Dielectric = "MBJL+U Dielectric"
-    MBJL_U_DFPT = "MBJL+U DFPT"
-    MBJL_U_DFPT_Dielectric = "MBJL+U DFPT Dielectric"
-    MBJL_U_NMR_Nuclear_Shielding = "MBJL+U NMR Nuclear Shielding"
-    MBJL_U_NMR_Electric_Field_Gradient = "MBJL+U NMR Electric Field Gradient"
-    MBJL_U_Static = "MBJL+U Static"
-    MBJL_U_Structure_Optimization = "MBJL+U Structure Optimization"
-    MBJL_U_Deformation = "MBJL+U Deformation"
-    MBJL_U_Unrecognized = "MBJL+U Unrecognized"
+    MBJ_U_NSCF_Line = "MBJ+U NSCF Line"
+    MBJ_U_NSCF_Uniform = "MBJ+U NSCF Uniform"
+    MBJ_U_Dielectric = "MBJ+U Dielectric"
+    MBJ_U_DFPT = "MBJ+U DFPT"
+    MBJ_U_DFPT_Dielectric = "MBJ+U DFPT Dielectric"
+    MBJ_U_NMR_Nuclear_Shielding = "MBJ+U NMR Nuclear Shielding"
+    MBJ_U_NMR_Electric_Field_Gradient = "MBJ+U NMR Electric Field Gradient"
+    MBJ_U_Static = "MBJ+U Static"
+    MBJ_U_Structure_Optimization = "MBJ+U Structure Optimization"
+    MBJ_U_Deformation = "MBJ+U Deformation"
+    MBJ_U_Unrecognized = "MBJ+U Unrecognized"
     MS0_U_NSCF_Line = "MS0+U NSCF Line"
     MS0_U_NSCF_Uniform = "MS0+U NSCF Uniform"
     MS0_U_Dielectric = "MS0+U Dielectric"
@@ -620,6 +659,28 @@ class CalcType(ValueEnum):
     MS2_U_Structure_Optimization = "MS2+U Structure Optimization"
     MS2_U_Deformation = "MS2+U Deformation"
     MS2_U_Unrecognized = "MS2+U Unrecognized"
+    RSCAN_U_NSCF_Line = "RSCAN+U NSCF Line"
+    RSCAN_U_NSCF_Uniform = "RSCAN+U NSCF Uniform"
+    RSCAN_U_Dielectric = "RSCAN+U Dielectric"
+    RSCAN_U_DFPT = "RSCAN+U DFPT"
+    RSCAN_U_DFPT_Dielectric = "RSCAN+U DFPT Dielectric"
+    RSCAN_U_NMR_Nuclear_Shielding = "RSCAN+U NMR Nuclear Shielding"
+    RSCAN_U_NMR_Electric_Field_Gradient = "RSCAN+U NMR Electric Field Gradient"
+    RSCAN_U_Static = "RSCAN+U Static"
+    RSCAN_U_Structure_Optimization = "RSCAN+U Structure Optimization"
+    RSCAN_U_Deformation = "RSCAN+U Deformation"
+    RSCAN_U_Unrecognized = "RSCAN+U Unrecognized"
+    R2SCAN_U_NSCF_Line = "R2SCAN+U NSCF Line"
+    R2SCAN_U_NSCF_Uniform = "R2SCAN+U NSCF Uniform"
+    R2SCAN_U_Dielectric = "R2SCAN+U Dielectric"
+    R2SCAN_U_DFPT = "R2SCAN+U DFPT"
+    R2SCAN_U_DFPT_Dielectric = "R2SCAN+U DFPT Dielectric"
+    R2SCAN_U_NMR_Nuclear_Shielding = "R2SCAN+U NMR Nuclear Shielding"
+    R2SCAN_U_NMR_Electric_Field_Gradient = "R2SCAN+U NMR Electric Field Gradient"
+    R2SCAN_U_Static = "R2SCAN+U Static"
+    R2SCAN_U_Structure_Optimization = "R2SCAN+U Structure Optimization"
+    R2SCAN_U_Deformation = "R2SCAN+U Deformation"
+    R2SCAN_U_Unrecognized = "R2SCAN+U Unrecognized"
     RTPSS_U_NSCF_Line = "RTPSS+U NSCF Line"
     RTPSS_U_NSCF_Uniform = "RTPSS+U NSCF Uniform"
     RTPSS_U_Dielectric = "RTPSS+U Dielectric"
@@ -718,19 +779,17 @@ class CalcType(ValueEnum):
     rev_vdW_DF2_U_Structure_Optimization = "rev-vdW-DF2+U Structure Optimization"
     rev_vdW_DF2_U_Deformation = "rev-vdW-DF2+U Deformation"
     rev_vdW_DF2_U_Unrecognized = "rev-vdW-DF2+U Unrecognized"
-    revPBE_vdW_U_NSCF_Line = "revPBE-vdW+U NSCF Line"
-    revPBE_vdW_U_NSCF_Uniform = "revPBE-vdW+U NSCF Uniform"
-    revPBE_vdW_U_Dielectric = "revPBE-vdW+U Dielectric"
-    revPBE_vdW_U_DFPT = "revPBE-vdW+U DFPT"
-    revPBE_vdW_U_DFPT_Dielectric = "revPBE-vdW+U DFPT Dielectric"
-    revPBE_vdW_U_NMR_Nuclear_Shielding = "revPBE-vdW+U NMR Nuclear Shielding"
-    revPBE_vdW_U_NMR_Electric_Field_Gradient = (
-        "revPBE-vdW+U NMR Electric Field Gradient"
-    )
-    revPBE_vdW_U_Static = "revPBE-vdW+U Static"
-    revPBE_vdW_U_Structure_Optimization = "revPBE-vdW+U Structure Optimization"
-    revPBE_vdW_U_Deformation = "revPBE-vdW+U Deformation"
-    revPBE_vdW_U_Unrecognized = "revPBE-vdW+U Unrecognized"
+    vdW_DF_U_NSCF_Line = "vdW-DF+U NSCF Line"
+    vdW_DF_U_NSCF_Uniform = "vdW-DF+U NSCF Uniform"
+    vdW_DF_U_Dielectric = "vdW-DF+U Dielectric"
+    vdW_DF_U_DFPT = "vdW-DF+U DFPT"
+    vdW_DF_U_DFPT_Dielectric = "vdW-DF+U DFPT Dielectric"
+    vdW_DF_U_NMR_Nuclear_Shielding = "vdW-DF+U NMR Nuclear Shielding"
+    vdW_DF_U_NMR_Electric_Field_Gradient = "vdW-DF+U NMR Electric Field Gradient"
+    vdW_DF_U_Static = "vdW-DF+U Static"
+    vdW_DF_U_Structure_Optimization = "vdW-DF+U Structure Optimization"
+    vdW_DF_U_Deformation = "vdW-DF+U Deformation"
+    vdW_DF_U_Unrecognized = "vdW-DF+U Unrecognized"
     vdW_DF2_U_NSCF_Line = "vdW-DF2+U NSCF Line"
     vdW_DF2_U_NSCF_Uniform = "vdW-DF2+U NSCF Uniform"
     vdW_DF2_U_Dielectric = "vdW-DF2+U Dielectric"
@@ -742,6 +801,17 @@ class CalcType(ValueEnum):
     vdW_DF2_U_Structure_Optimization = "vdW-DF2+U Structure Optimization"
     vdW_DF2_U_Deformation = "vdW-DF2+U Deformation"
     vdW_DF2_U_Unrecognized = "vdW-DF2+U Unrecognized"
+    BEEF_vdW_U_NSCF_Line = "BEEF-vdW+U NSCF Line"
+    BEEF_vdW_U_NSCF_Uniform = "BEEF-vdW+U NSCF Uniform"
+    BEEF_vdW_U_Dielectric = "BEEF-vdW+U Dielectric"
+    BEEF_vdW_U_DFPT = "BEEF-vdW+U DFPT"
+    BEEF_vdW_U_DFPT_Dielectric = "BEEF-vdW+U DFPT Dielectric"
+    BEEF_vdW_U_NMR_Nuclear_Shielding = "BEEF-vdW+U NMR Nuclear Shielding"
+    BEEF_vdW_U_NMR_Electric_Field_Gradient = "BEEF-vdW+U NMR Electric Field Gradient"
+    BEEF_vdW_U_Static = "BEEF-vdW+U Static"
+    BEEF_vdW_U_Structure_Optimization = "BEEF-vdW+U Structure Optimization"
+    BEEF_vdW_U_Deformation = "BEEF-vdW+U Deformation"
+    BEEF_vdW_U_Unrecognized = "BEEF-vdW+U Unrecognized"
     LDA_NSCF_Line = "LDA NSCF Line"
     LDA_NSCF_Uniform = "LDA NSCF Uniform"
     LDA_Dielectric = "LDA Dielectric"

src/atomate2/vasp/sets/base.py

@@ -13,6 +13,7 @@
 from monty.serialization import loadfn
 from pkg_resources import resource_filename
 from pymatgen.core import Structure
+from pymatgen.electronic_structure.core import Magmom
 from pymatgen.io.vasp import Incar, Kpoints, Outcar, Poscar, Potcar, Vasprun
 from pymatgen.io.vasp.sets import (
     BadInputSetWarning,
@@ -499,6 +500,11 @@ def _get_previous(
         ispin = None
         if prev_dir:
             vasprun, outcar = get_vasprun_outcar(prev_dir)
+
+            if vasprun.efermi is None:
+                # VASP doesn't output efermi in vasprun if IBRION = 1
+                vasprun.efermi = outcar.efermi
+
             bs = vasprun.get_band_structure(efermi="smart")
             prev_incar = vasprun.incar
             prev_structure = vasprun.final_structure
@@ -515,6 +521,13 @@ def _get_previous(
 
     def _get_structure(self, structure):
         """Get the standardized structure."""
+        for site in structure:
+            if "magmom" in site.properties and isinstance(
+                site.properties["magmom"], Magmom
+            ):
+                # required to fix bug in get_valid_magmom_struct
+                site.properties["magmom"] = list(site.properties["magmom"])
+
         if self.sort_structure:
             structure = structure.get_sorted_structure()
 

src/atomate2/vasp/sets/core.py

@@ -617,10 +617,13 @@ def get_incar_updates(
             "ALGO": "All",
             "GGA": "PE",
             "HFSCREEN": 0.2,
+            "PRECFOCK": "Fast",
             "LHFCALC": True,
             "LCHARG": False,
             "NELMIN": 5,
             "KSPACING": None,
+            "LORBIT": 11,
+            "LREAL": False,
         }
 
         if self.mode == "uniform" and len(self.added_kpoints) == 0: