From 667c3b23e99fcdc5e23faaf223964515f17c6bbd Mon Sep 17 00:00:00 2001 From: "Jose M. Pizarro" <112697669+JosePizarro3@users.noreply.github.com> Date: Fri, 17 May 2024 10:47:19 +0200 Subject: [PATCH] Fix check_reciprocal_lattice_vectors condition in KMesh --- src/nomad_simulations/numerical_settings.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/nomad_simulations/numerical_settings.py b/src/nomad_simulations/numerical_settings.py index 25158f13..485ab163 100644 --- a/src/nomad_simulations/numerical_settings.py +++ b/src/nomad_simulations/numerical_settings.py @@ -289,7 +289,7 @@ def get_k_line_density( (np.float64): The k-line density of the `KMesh`. """ # Initial check - if self._check_reciprocal_lattice_vectors(reciprocal_lattice_vectors, logger): + if not self._check_reciprocal_lattice_vectors(reciprocal_lattice_vectors, logger): return None reciprocal_lattice_vectors = reciprocal_lattice_vectors.magnitude @@ -317,7 +317,7 @@ def resolve_k_line_density( (Optional[pint.Quantity]): The resolved `k_line_density` of the `KMesh`. """ # Initial check - if self._check_reciprocal_lattice_vectors(reciprocal_lattice_vectors, logger): + if not self._check_reciprocal_lattice_vectors(reciprocal_lattice_vectors, logger): return None for model_system in model_systems: