Update parsing of total number of atoms and charge to work in xTB>6.4.1#3
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brockdyer03 wants to merge 1 commit into
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Update parsing of total number of atoms and charge to work in xTB>6.4.1#3brockdyer03 wants to merge 1 commit into
brockdyer03 wants to merge 1 commit into
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Description
This fixes a parsing bug that arose when the output of xTB was changed after version 6.4.1.
There are still some errors regarding PyTorch, but that requires a bit more time to fix than I can dedicate to this.
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