https://github.com/odarbelaeze/docker-espresso

Quantum espresso docker images.
https://github.com/odarbelaeze/docker-espresso

Last synced: 23 days ago
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Quantum espresso docker images.

• Host: GitHub
• URL: https://github.com/odarbelaeze/docker-espresso
• Owner: odarbelaeze
• Created: 2019-04-08T10:05:20.000Z (almost 6 years ago)
• Default Branch: master
• Last Pushed: 2019-04-16T07:24:12.000Z (almost 6 years ago)
• Last Synced: 2024-11-06T20:50:17.710Z (2 months ago)
• Language: Shell
• Homepage: https://hub.docker.com/r/odarbelaeze/espresso
• Size: 15.6 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# Quantum espresso docker images

Set of light weight docker images for quantum espresso. This images are based

on alpine linux, the system package manager would be `apk`.

## Available tags

- `6`, `6.4`, `6-alpine`, `6.4-alpine`, `alpine`, `latest`

- `6.3`, `6.3-alpine`: Version 6.3 latest patch

- `6.2`, `6.2-alpine`: Version 6.2.1 latest patch

- `6.1`, `6.1-alpine`: Version 6.1.0 latest patch

## Usage

Just pop into your terminal and run:

```bash

docker run -i odarbelaeze/espresso pw.x < pw.in > pw.out

```

You might want to bind pseudo or temp file folders,

```bash

docker run -i \

    -v /your/path/to/pseudos:/pseudos:ro \

    odarbelaeze/espresso pw.x < pw.in > pw.out

```

## Performance

These images are not built for performance, just for convenience.