Merge branch 'main' into asedev

CHANGELOG.md

@@ -4,6 +4,12 @@ All notable changes to this project will be documented in this file.
 
 The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), and this project generally adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
 
+## [0.11.9]
+
+### Fixed
+
+- Fixed a bug where DFT+U parameters might not be set appropriately if the `Atoms` object is sorted when using MP input sets
+
 ## [0.11.8]
 
 ### Added

src/quacc/calculators/vasp/params.py

@@ -399,7 +399,9 @@ def __init__(
             raise ValueError("Either atoms or prev_dir must be provided.")
         self.atoms = atoms
         self.prev_dir = prev_dir
-        self.structure = AseAtomsAdaptor.get_structure(atoms)
+        if self.atoms:
+            self.ase_sort, self.ase_resort = Vasp_()._make_sort(self.atoms)
+            self.structure = AseAtomsAdaptor.get_structure(self.atoms[self.ase_sort])
 
     def convert_dict_set(self, dict_set: DictSet) -> dict:
         """

tests/core/calculators/vasp/test_vasp.py

@@ -8,6 +8,7 @@
 
 import numpy as np
 import pytest
+from ase.atoms import Atoms
 from ase.build import bulk
 from ase.calculators.singlepoint import SinglePointDFTCalculator
 from ase.calculators.vasp import Vasp as Vasp_
@@ -909,6 +910,19 @@ def test_pmg_input_set2():
     }
 
 
+def test_ldau_mp():
+    atoms = Atoms("HOHMn")
+    atoms.center(vacuum=10)
+    atoms.pbc = True
+    atoms[0].position += 0.1
+    atoms[1].position -= 0.1
+    parameters = MPtoASEConverter(atoms=atoms).convert_dict_set(MPRelaxSet)
+    assert len(parameters["ldauu"]) == 3
+    assert parameters["ldauu"] == [0, 0, 3.9]
+    assert len(parameters["magmom"]) == 4
+    assert parameters["magmom"] == [0.6, 0.6, 0.6, 5.0]
+
+
 @pytest.mark.skipif(which(get_settings().VASP_CMD), reason="VASP is installed")
 def test_run(monkeypatch, tmp_path):
     monkeypatch.chdir(tmp_path)

tests/requirements-dask.txt

@@ -1,2 +1,2 @@
-dask[distributed]==2024.12.0
+dask[distributed]==2024.12.1
 dask-jobqueue==0.9.0

tests/requirements-parsl.txt

@@ -1 +1 @@
-parsl[monitoring]==2024.12.9
+parsl[monitoring]==2024.12.16

tests/requirements-phonons.txt

@@ -1,2 +1,2 @@
-phonopy==2.33.2
+phonopy==2.33.3
 seekpath==2.1.0

tests/requirements-prefect.txt

@@ -1,2 +1,2 @@
 dask-jobqueue==0.9.0
-prefect[dask]==3.1.7
+prefect[dask]==3.1.9

tests/requirements.txt

@@ -1,11 +1,11 @@
 ase==3.24.0
 custodian==2024.10.16
-emmet-core==0.84.4
+emmet-core==0.84.5
 maggma==0.70.0
 monty==2024.12.10
 numpy==1.26.4
-psutil==6.1.0
-pydantic==2.10.3
+psutil==6.1.1
+pydantic==2.10.4
 pydantic-settings==2.7.0
 pymatgen==2024.11.13
 ruamel.yaml==0.18.6