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Set default charge/spin if not given in .xyz file #124

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Set default charge/spin if not given in .xyz file

Set default charge/spin if not given in .xyz file #124

Run time

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Job Run time
build (ubuntu-latest, 3.9) / build
2m 23s
build (macos-latest, 3.9) / build
3m 16s
5m 39s