From 06632283e7cae3290237e3f677cd51372b645b24 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 14 Aug 2024 12:49:03 +0000 Subject: [PATCH] pre-commit auto-fixes --- src/pymatgen/io/vasp/inputs.py | 1 - src/pymatgen/io/vasp/sets.py | 10 ++++++---- 2 files changed, 6 insertions(+), 5 deletions(-) diff --git a/src/pymatgen/io/vasp/inputs.py b/src/pymatgen/io/vasp/inputs.py index dfd10d3ed2e..2727a7c1325 100644 --- a/src/pymatgen/io/vasp/inputs.py +++ b/src/pymatgen/io/vasp/inputs.py @@ -1735,7 +1735,6 @@ class OrbitalDescription(NamedTuple): class PMG_VASP_PSP_DIR_Error(ValueError): """Error thrown when PMG_VASP_PSP_DIR is not configured, but POTCAR is requested.""" - pass class PotcarSingle: diff --git a/src/pymatgen/io/vasp/sets.py b/src/pymatgen/io/vasp/sets.py index a5c9e50632c..3e65556fa1c 100644 --- a/src/pymatgen/io/vasp/sets.py +++ b/src/pymatgen/io/vasp/sets.py @@ -49,7 +49,7 @@ from pymatgen.analysis.structure_matcher import StructureMatcher from pymatgen.core import Element, PeriodicSite, SiteCollection, Species, Structure from pymatgen.io.core import InputGenerator -from pymatgen.io.vasp.inputs import Incar, Kpoints, Poscar, Potcar, VaspInput, PMG_VASP_PSP_DIR_Error +from pymatgen.io.vasp.inputs import Incar, Kpoints, PMG_VASP_PSP_DIR_Error, Poscar, Potcar, VaspInput from pymatgen.io.vasp.outputs import Outcar, Vasprun from pymatgen.symmetry.analyzer import SpacegroupAnalyzer from pymatgen.symmetry.bandstructure import HighSymmKpath @@ -345,9 +345,11 @@ def write_input( vasp_input = self.get_input_set(potcar_spec=potcar_spec) except PMG_VASP_PSP_DIR_Error: assert potcar_spec is False - raise ValueError("PMG_VASP_PSP_DIR is not set." + - " Please set the PMG_VASP_PSP_DIR in .pmgrc.yaml" + - " or use potcar_spec=True argument.") + raise ValueError( + "PMG_VASP_PSP_DIR is not set." + + " Please set the PMG_VASP_PSP_DIR in .pmgrc.yaml" + + " or use potcar_spec=True argument." + ) cif_name = None if include_cif: