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verified publisher icon MolSSI

message for required software

Open loriab opened this issue 8 months ago • 1 comments

When running a manybody calc w/o qcmanybody installed, I hear it shows as "running" but actually fails silently. There might be something in the logs (overwritten now). There should probably be a message about "install qcmanybody to proceed". I don't see how geometric is handling this either.

@Awallace3

loriab avatar Apr 25 '25 14:04 loriab

Yes, that should be handled correctly (and put in the job runner log). Something could have slipped through, of course.

See: https://github.com/MolSSI/QCFractal/blob/7fe9491802c03bb0343cc57962e0fca49b7756d1/qcfractal/qcfractal/components/record_socket.py#L1031

And for the manybody software check:

https://github.com/MolSSI/QCFractal/blob/7fe9491802c03bb0343cc57962e0fca49b7756d1/qcfractal/qcfractal/components/manybody/record_socket.py#L111

bennybp avatar Apr 25 '25 15:04 bennybp