fix propane/imc and add propane/imc-ibiintra

[marvinbernhardt]

No description provided.

[junghans]

Can we keep the file name settings.xml as otherwise CMake won't pick it up as a test.

[junghans]

In other case we made a pre directory e.g. ./urea-water/cibi/pre`

[marvinbernhardt]

In other case we made a pre directory e.g. ./urea-water/cibi/pre`

will do that

[marvinbernhardt]

I think the checks will pass when votca/csg#696 is merged.

[marvinbernhardt]

I'm trying to reproduce this at home. Both with my local build and in the fedora:gmx2019_d docker container. In both cases it is two different regression tests that fail

• regression_methanol_imc
• regression_propane_imc-ibiintra

and both fail due to low sampled IMC matrix which leads to noisy potentials and gmx mdrun crashing.

What am I missing? Why is the pre-run (IBI) failing in the CI?

[junghans]

The IMC test were always a bit brittle, we might need to increase the number of steps for the tests (in CMake). I still wondering why the CI passed though.

[marvinbernhardt]

I started a re-run

[junghans]

Replaced by votca/votca#821