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alternate space group field label #166

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Jul 29, 2022
Merged

alternate space group field label #166

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4 changes: 3 additions & 1 deletion src/crystal.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -152,7 +152,7 @@ function Crystal(filename::String;
end

# Make sure the space group is P1
if line[1] == "_symmetry_space_group_name_H-M"
if line[1] == "_symmetry_space_group_name_H-M" || line[1] == "_space_group_name_Hall"
# use anonymous function to combine all terms past the first
# to extract space group name
space_group = reduce((x, y) -> x * " " * y, line[2:end])
Expand Down Expand Up @@ -472,6 +472,8 @@ function Crystal(filename::String;
# if crystal has bonds, make sure distances aren't missing
calc_missing_bond_distances!(crystal)

@assert space_group ≠ "" "Failed to determine space group!"

return crystal
end

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