Build Seekr2 Plugin from source fails about seekr2 HOT 3 CLOSED

A couple of suggestions:

Make sure that you've set the OPENMM_DIR variable to the same location as the CMAKE_INSTALL_PREFIX for both OpenMM and the SEEKR2 Plugin.

Also, the problem might be caused by missing entries to LD_LIBRARY_PATH - these should point to the OpenMM installed lib/ and lib/plugins/ folders. For instance:

export LD_LIBRARY_PATH="/home/USERNAME/bin/openmm/lib:$LD_LIBRARY_PATH"
export LD_LIBRARY_PATH="/home/USERNAME/bin/openmm/lib/plugins:$LD_LIBRARY_PATH"

from seekr2.

Excellent! Those are the exact two things I needed to look at.
I found my OpenMM install was in a slightly different folder than what the plugin was seeing.
Once that was fixed, the plugin installed from source without errors.
When I ran the test install with Python command:

from seekr2plugin import MmvtLangevinIntegrator
I got errors about the libraries, but you showed we needed to export those to our path.
Once exported to my path, i got this output:
"
(SEEKR2) [utot@rockylinuxGPU build]$ python
Python 3.8.13 (default, Oct 21 2022, 23:50:54)
[GCC 11.2.0] :: Anaconda, Inc. on linux
Type "help", "copyright", "credits" or "license" for more information.
from seekr2plugin import MmvtLangevinIntegrator
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
"

So only a warning, which is fine. So it appears the plugin and openmm are now working after your suggestions, so thanks again.

I'll retry this build again with root and see if I can't make a conda environment that multiple users will use.

You can close this case as resolved for now. Thanks again

from seekr2.

That's great to hear!

from seekr2.