https://github.com/cometscome/pimd_with_qe_aenet_docker
https://github.com/cometscome/pimd_with_qe_aenet_docker
Last synced: 6 months ago
JSON representation
- Host: GitHub
- URL: https://github.com/cometscome/pimd_with_qe_aenet_docker
- Owner: cometscome
- Created: 2021-10-18T04:12:22.000Z (over 4 years ago)
- Default Branch: master
- Last Pushed: 2024-08-22T08:57:39.000Z (almost 2 years ago)
- Last Synced: 2025-01-21T10:08:30.677Z (over 1 year ago)
- Language: Dockerfile
- Size: 10.7 KB
- Stars: 2
- Watchers: 2
- Forks: 0
- Open Issues: 1
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Metadata Files:
- Readme: README.md
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README
# What is this?
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
```bash
docker build --shm-size=2gb -t pimd_oneapi .
```
After building it, just do
```bash
docker run --shm-size=2gb --name pimd -it pimd_oneapi /bin/bash
```