Refactor input generation #61
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ezpzbz
approved these changes
Feb 10, 2023
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@danielhollas Thanks very much for this. |
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@pzarabadip Thanks!
I thought cclib only concerns itself with parsing the output. In any case, we should figure out if the |
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I got burned by a bug where missing
extra_input_keywordswould crash the calculation. This led me to a bit of a rabbit hole to refactor / simplify the generation of the input file.One outstanding question: What is the purpose behind
extra_input_keywords? It is exactly the same asinput_keywords, it only renders on a separate line. Are there any ORCA keywords that need to be on a separate line?To review this on Github UI, enable ignoring white space.
https://github.com/pzarabadip/aiida-orca/pull/61/files?diff=split&w=1