From d0f3260011d3b60aa55e652cb2a02b860e77849b Mon Sep 17 00:00:00 2001 From: JosePizarro3 Date: Mon, 29 Jan 2024 15:48:16 +0100 Subject: [PATCH] Changed RealSpace to GeometricSpace --- simulationdataschema/model_system.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/simulationdataschema/model_system.py b/simulationdataschema/model_system.py index 9a513f22..20dd8e97 100644 --- a/simulationdataschema/model_system.py +++ b/simulationdataschema/model_system.py @@ -56,7 +56,7 @@ from nomad.datamodel.data import ArchiveSection from nomad.metainfo import Quantity, SubSection, SectionProxy, MEnum -from nomad.datamodel.metainfo.basesections import System, RealSpace +from nomad.datamodel.metainfo.basesections import System, GeometricSpace from nomad.datamodel.metainfo.annotations import ELNAnnotation @@ -81,7 +81,7 @@ def check_parent_and_atomic_cell(section, logger): return section.m_parent.atomic_cell[0] -class AtomicCell(RealSpace): +class AtomicCell(GeometricSpace): """ A base section used to specify the atomic cell quantities (labels, positions) of a system at a given moment in time. @@ -284,7 +284,7 @@ def normalize(self, archive, logger): atomic_numbers = ase_atoms.get_atomic_numbers() self.atomic_numbers = atomic_numbers - # We then normalize `RealSpace` + # We then normalize `GeometricSpace` super().normalize(archive, logger) @@ -480,7 +480,7 @@ def resolve_bulk_symmetry(self, original_atomic_cell, logger): primitive_atomic_cell.atomic_numbers = primitive_num primitive_atomic_cell.wyckoff_letters = primitive_wyckoff primitive_atomic_cell.equivalent_atoms = primitive_equivalent_atoms - primitive_atomic_cell.get_real_space_parameters(logger) + primitive_atomic_cell.get_geometric_space_for_atomic_cell(logger) # Populating the standarized Atoms information standard_atomic_cell = AtomicCell() @@ -492,7 +492,7 @@ def resolve_bulk_symmetry(self, original_atomic_cell, logger): standard_atomic_cell.atomic_numbers = standard_num standard_atomic_cell.wyckoff_letters = standard_wyckoff standard_atomic_cell.equivalent_atoms = standard_equivalent_atoms - standard_atomic_cell.get_real_space_parameters(logger) + standard_atomic_cell.get_geometric_space_for_atomic_cell(logger) # Getting prototype_formula, prototype_aflow_id, and strukturbericht designation from # standarized Wyckoff numbers and the space group number