Commit 51a7808d authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Added new config variable and documentation for symmetry tolerance.

parent b4aba823
......@@ -178,7 +178,14 @@ mail = NomadConfig(
)
normalize = NomadConfig(
system_classification_with_clusters_threshold=50
# The system size limit for running the dimensionality analysis. For very
# large systems the dimensionality analysis will get too expensive.
system_classification_with_clusters_threshold=50,
# Symmetry tolerane controls the precision used by spglib in order to find
# symmetries. The atoms are allowed to move 1/2*symmetry_tolerance from
# their symmetry positions in order for spglib to still detect symmetries.
# The unit is angstroms.
symmetry_tolerance=0.1
)
client = NomadConfig(
......
......@@ -312,10 +312,9 @@ class SystemNormalizer(SystemBasedNormalizer):
None: The method should write symmetry variables
to the backend which is member of this class.
"""
# Try to use Matid's symmetry analyzer to anlyze the ASE object.
# TODO: dts, find out what the symmetry_tol does.
# Try to use Matid's symmetry analyzer to analyze the ASE object.
try:
symm = SymmetryAnalyzer(atoms, symmetry_tol=0.1)
symm = SymmetryAnalyzer(atoms, symmetry_tol=config.normalize.symmetry_tolerance)
space_group_number = symm.get_space_group_number()
......
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