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Changed RealSpace to GeometricSpace
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JosePizarro3 committed Jan 29, 2024
1 parent 6500b18 commit d0f3260
Showing 1 changed file with 5 additions and 5 deletions.
10 changes: 5 additions & 5 deletions simulationdataschema/model_system.py
Original file line number Diff line number Diff line change
Expand Up @@ -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


Expand All @@ -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.
Expand Down Expand Up @@ -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)


Expand Down Expand Up @@ -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()
Expand All @@ -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
Expand Down

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