pdobbelaere

Results 4 comments of pdobbelaere

Scale masses for PIMD

can we close this one?

No forces are read, but training is running

This feels like a MACE problem, which might not be a Psiflow thing. Can you share the MACE configuration used for training and a few of your training structures? Also,...

Replacing sockets with FFDirect

I think there are two things to tackle here: 1. Update psiflow to work with the most recent release of i-Pi. This should not be very difficult (I hope), now...

Psiflow occupies the /tmp folder and does not properly clean it

Psiflow currently launches every task in a fresh tmpdir (`mktemp -d -p /tmp "mytmpdir.XXXXXXXXXX" || mktemp -d -t "mytmpdir.XXXXXXXXXX"`) and does not clean up after itself. Usually, this is not...