Calculation type identification during parsing
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ezpzbz commented
Currently, I only look for Opt
as an example to parse the optimization job data. However, these keywords are not case sensitive in Orca
and user may provide for example opt
.
There are two solutions:
- Using regular expressions to identify correct ones.
- Converting input keyword strings to lower case while generating the input.
So far, I think we need both implementations as there are keywords likeCOPT
too for geometry optimization and not seeing it now may result in future issues.