Stress tensor pointprop not in json output

aoterodelaroza / critic2

Analysis of quantum chemical interactions in molecules and solids.

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Stress tensor pointprop not in json output #46

Closed wutobias closed 3 years ago

wutobias commented 3 years ago

Hi,

currently as far as I can see the stress tensor is not written to the json output of the auto method. Something like

molecule molecule.fchk
load molecule.fchk id wfn

reference wfn
POINTPROP stress

auto
CPREPORT verylong
CPREPORT molecule.json verylong

will print the stress tensor to stdout but not to the json output. Would it be possible to implement stress tensor in json output? Let me know if you need more specifics.

Regards, Tobias

aoterodelaroza commented 3 years ago

Fixed in the json branch, see #45 . Moving to the other thread.