/Dockerfiles

Dockerfiles for commonly used HPC applications in the Materials Theory group.

Primary LanguageDockerfileMIT LicenseMIT

Dockerfiles for DFT codes

This repository contains the dockerfiles we use to build DFT codes for use on supercomputers.

Applications

Dockerfiles for the following codes are available:

  • VASP: 5.4.4 and 5.4.4 with GPU support (Note that you need a valid license to build the image.)
  • Quantum ESPRESSO: 6.2.0
  • triqs 2.0 (https://triqs.github.io/triqs/master/) built with MPICH and MKL from base-bionic-sci-python

base images

The base images provide a reproducible environment to compile applications with specific versions of compilers, libraries and MPI. Currently, we have:

  • base-gnu: Ubuntu 16.04 with gcc/gfortran 5.4.1, MKL 2018.3, MPICH 3.1.4
  • base-cuda: Same as above, but with nvidia/cuda:9.0-ubuntu16.04 as base image
  • base-bionic-gnu: Ubuntu 18.04 with gcc/gfortran 7.3.0, MKL 2018.3, MPICH 3.1.4, boost 1.68
  • base-bionic-sci-python: same Ubuntu 18.04 as above plus numpy, scipy, mpi4py, h5py (all built manually with MKL and MPICH)

These images can be pulled from Dockerhub at https://hub.docker.com/u/materialstheory/.