diff --git a/pymatgen/io/vasp/MatPESStaticSet.yaml b/pymatgen/io/vasp/MatPESStaticSet.yaml index 8e37182967d..ddcc90f6d86 100644 --- a/pymatgen/io/vasp/MatPESStaticSet.yaml +++ b/pymatgen/io/vasp/MatPESStaticSet.yaml @@ -23,6 +23,7 @@ INCAR: PREC: Accurate SIGMA: 0.05 # change from 0.02 to 0.05, included to have some reasonable default LDAU: false + LMAXMIX: 6 LDAUJ: F: Co: 0 diff --git a/tests/io/vasp/test_sets.py b/tests/io/vasp/test_sets.py index e091cd4ad60..27848e72d77 100644 --- a/tests/io/vasp/test_sets.py +++ b/tests/io/vasp/test_sets.py @@ -96,9 +96,10 @@ class TestSetChangeCheck(PymatgenTest): def test_sets_changed(self): msg = ( "WARNING! These tests will fail when you change an input set. They are included " - "as a sanity check: if you want to change an input set, please make sure to " + "as a sanity check. When changing an input set, please make sure to " "notify the users for that set. For sets starting with 'MVL' this is @shyuep, for " - "sets starting with 'MP' this is @shyuep and @mkhorton. " + "sets starting with 'MP' this is @shyuep and @mkhorton. For sets starting with 'MatPES' " + "this is @shyuep and @janosh." ) input_sets = glob(f"{MODULE_DIR}/*.yaml") @@ -110,22 +111,21 @@ def test_sets_changed(self): hashes[name] = hashlib.sha1(text).hexdigest() known_hashes = { + "MatPESStaticSet.yaml": "8789f974913c935f21ff2fbffc0502714ca39470", + "MITRelaxSet.yaml": "1a0970f8cad9417ec810f7ab349dc854eaa67010", + "MPAbsorptionSet.yaml": "5931e1cb3cf8ba809b3d4f4a5960d728c682adf1", + "MPHSERelaxSet.yaml": "0d0d96a620461071cfd416ec9d5d6a8d2dfd0855", + "MPRelaxSet.yaml": "f2949cdc5dc8cd0bee6d39a5df0d6a6b7c144821", + "MPSCANRelaxSet.yaml": "2d31ee637cb5d4d96f2e0aba3772a52cbcceb348", "MVLGWSet.yaml": "104ae93c3b3be19a13b0ee46ebdd0f40ceb96597", "MVLRelax52Set.yaml": "4cfc6b1bd0548e45da3bde4a9c65b3249da13ecd", - "MPHSERelaxSet.yaml": "0d0d96a620461071cfd416ec9d5d6a8d2dfd0855", + "PBE54Base.yaml": "ec317781a7f344beb54c17a228db790c0eb49282", "VASPIncarBase.yaml": "19762515f8deefb970f2968fca48a0d67f7964d4", - "MPSCANRelaxSet.yaml": "2d31ee637cb5d4d96f2e0aba3772a52cbcceb348", - "MPRelaxSet.yaml": "f2949cdc5dc8cd0bee6d39a5df0d6a6b7c144821", - "MITRelaxSet.yaml": "1a0970f8cad9417ec810f7ab349dc854eaa67010", "vdW_parameters.yaml": "04bb09bb563d159565bcceac6a11e8bdf0152b79", - "MPAbsorptionSet.yaml": "5931e1cb3cf8ba809b3d4f4a5960d728c682adf1", - "MatPESStaticSet.yaml": "3a7cfef8143dbe32d3856c6945eb9ac9bd8b85c6", - "PBE54Base.yaml": "ec317781a7f344beb54c17a228db790c0eb49282", } - assert hashes == known_hashes, msg for input_set in hashes: - assert hashes[input_set] == known_hashes[input_set], msg + assert hashes[input_set] == known_hashes[input_set], f"{input_set} got {hashes[input_set]}\n\n{msg}" class TestDictSet(PymatgenTest): @@ -775,6 +775,7 @@ def test_default(self): assert incar["NSW"] == 0 assert incar["PREC"] == "Accurate" assert incar["SIGMA"] == 0.05 + assert incar["LMAXMIX"] == 6 # test POTCAR files are default PBE_54 PSPs and functional assert input_set.potcar_symbols == ["Fe_pv", "P", "O"] assert input_set.potcar.functional == "PBE_54" @@ -785,7 +786,7 @@ def test_default(self): def test_with_prev_incar(self): default_prev = MatPESStaticSet(structure=self.struct, prev_incar=self.prev_incar) incar = default_prev.incar - # test if prev_incar is used. + # check that prev_incar is used. assert incar["NPAR"] == 8 assert incar["LMAXMIX"] == 4 # test some incar parameters from prev_incar are not inherited