From a3ebf16693adaef76995bb72e7a424a8b60ae534 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 30 Aug 2023 04:36:53 +0000 Subject: [PATCH] pre-commit auto-fixes --- tests/core/test_structure.py | 4 ++-- tests/io/vasp/test_sets.py | 1 - 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/tests/core/test_structure.py b/tests/core/test_structure.py index 426590b63ad..492f619c5d4 100644 --- a/tests/core/test_structure.py +++ b/tests/core/test_structure.py @@ -1570,7 +1570,7 @@ def test_calculate_m3gnet(self): # Check the errors of predicted energy, forces and stress to be within # 0.1 eV/atom, 0.2 eV/Å, and 2 GPa. # The reference values here are predicted by M3GNet-MP-2021.2.8-DIRECT-PES in matgl. - assert calculator.results["energy"]/self.get_structure("Si").num_sites == approx(-5.4146976, abs=0.1) + assert calculator.results["energy"] / self.get_structure("Si").num_sites == approx(-5.4146976, abs=0.1) assert np.linalg.norm(calculator.results["forces"]) == approx(7.8123485e-06, abs=0.2) assert np.linalg.norm(calculator.results["stress"]) == approx(1.7861567, abs=2) @@ -1578,7 +1578,7 @@ def test_relax_m3gnet(self): pytest.importorskip("matgl") struct = self.get_structure("Si") relaxed = struct.relax() - assert relaxed.lattice.a == approx(3.867626620642243, abs=0.039) # 1% error + assert relaxed.lattice.a == approx(3.867626620642243, abs=0.039) # 1% error assert hasattr(relaxed, "calc") assert relaxed.dynamics == {"type": "optimization", "optimizer": "FIRE"} diff --git a/tests/io/vasp/test_sets.py b/tests/io/vasp/test_sets.py index 3faa1f009ae..4dcbeb98da9 100644 --- a/tests/io/vasp/test_sets.py +++ b/tests/io/vasp/test_sets.py @@ -738,7 +738,6 @@ def setUp(self): self.struct = Structure.from_file(f"{TEST_FILES_DIR}/POSCAR") self.prev_incar = Incar.from_file(f"{TEST_FILES_DIR}/INCAR") - def test_init_default(self): default = MatPESStaticSet(self.struct) incar = default.incar