add json output for tblite #985
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Mar 7, 2024
Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
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Mar 7, 2024
| type is (TxTBCalculator) | ||
| call open_file(ich, 'xtbout.json', 'w') | ||
| call main_xtb_json(ich, & | ||
| mol, chk%wfn, calc%basis, res, fres) | ||
| call close_file(ich) | ||
|
|
||
| type is (TTBLiteCalculator) | ||
| call open_file(ich, 'tblite.json', 'w') |
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Maybe it would be better to try to match the format of xtbout.json here
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We could print both:)
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