Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
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Error caused by capital letter (Density/density)) #5
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Yujikaiya closed 2 years ago
when using get_descriptors(), the error below ocurred.
In the output report of gaussian in our environment (Windows, G16) , the target text is below.
So, I changed the code
string = re.search("Population.*?SCF [Dd]ensity.*?(\sAlph.*?)\n\s*Condensed", text, re.DOTALL).group(1)
then, error was fixed.