Some hacking to use Vasp in Docker containers. Local builds of DFT codes are useful, but modern operating systems/compilers may not play well with old code.
This repo only contains Docker stuff and no Vasp code (apart from the makefile.include which... should be ok to share, right?). To use it:
- Copy vasp.5.4.4.tar.gz and patch.5.4.4.16052018 into this directory
- Delete previous image builds with
docker rmi vasp - Edit mpi command in Dockerfile to suit available core count. (Should probably tweak this setup to work with an environment variable...)
- Build with
docker build -t vasp . - Run with the run_vasp.sh script. This mounts $PWD to the /rundir directory on the virtual machine, where the calculation will be performed.
At the end of the run, the container will be deleted but the image is
retained, so you don't need to docker build again unless you changed something.
This is absolutely unofficial and has nothing to do with the VASP developers. Use at your own risk.