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Update src/dials/util/export_shelx.py
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Including @benjaminhwilliams's suggestion from review

Co-authored-by: Ben Williams <[email protected]>
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dagewa and benjaminhwilliams committed Apr 15, 2024
1 parent 322b31b commit fcb7fe9
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion src/dials/util/export_shelx.py
Original file line number Diff line number Diff line change
Expand Up @@ -187,7 +187,7 @@ def _write_ins(experiment_list, best_unit_cell, composition, ins_file):

def _parse_compound(composition):
elements = chemical_elements.proper_caps_list()[:94]
m = re.findall(r"([A-Z][a-z]?)(\d*)\s*", composition)
m = re.findall(r"([A-Z][a-z]?)(\d*)", composition)
if all(e[1] == "" for e in m):
# Assume user has just supplied list of elements so UNIT instruction cannot be calculated
result = {element: 0 for element, count in m}
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