This is Dockerfile for installing PIMD with Quantum Espresso and aenet with Intel OneAPI.
PIMD is an open-source software for parallel molecular simulations: https://ccse.jaea.go.jp/software/PIMD/index.en.html
Quantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale: https://www.quantum-espresso.org
The Atomic Energy Network (ænet) is a software package for the construction and usage of atomic interaction potentials based on artificial neural networks (ANNs): http://ann.atomistic.net
To build, just do
docker build --shm-size=2gb -t pimd_oneapi . After building it, just do
docker run --shm-size=2gb --name pimd -it pimd_oneapi /bin/bash