https://github.com/odarbelaeze/aiida-qe-docker-dev

Dockerized aiida quantum espresso environment.
https://github.com/odarbelaeze/aiida-qe-docker-dev

Last synced: 9 days ago
JSON representation

Dockerized aiida quantum espresso environment.

• Host: GitHub
• URL: https://github.com/odarbelaeze/aiida-qe-docker-dev
• Owner: odarbelaeze
• Created: 2019-04-16T11:23:07.000Z (over 5 years ago)
• Default Branch: master
• Last Pushed: 2019-05-08T09:01:53.000Z (over 5 years ago)
• Last Synced: 2024-11-06T20:50:18.270Z (about 2 months ago)
• Language: Shell
• Size: 13.7 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

Awesome Lists containing this project

README

        
# AiiDA Quantum espresso dockerized dev environment

A complete development environment for the aiida quantumespresso plugin.

## Usage

First you need to build the image:

```

git clone https://github.com/odarbelaeze/aiida-qe-docker-dev.git

cd aiida-qe-docker-dev

# The args make the aiida user match your user

docker build \

    --build-arg GID=`id -g` \

    --build-arg UID=`id -u` \

    --build-arg PYTHON=python3 \

    -t aiida-qe-dev:py3 -t aiida-qe-dev:latest .

```

You can also build an image to work with legacy python:

```

docker build \

    --build-arg GID=`id -g` \

    --build-arg UID=`id -u` \

    --build-arg PYTHON=python \

    -t aiida-qe-dev:py2 .

```

Then you're ready to start developing against your own clone of aiida quantum

espresso:

```

# This will drop you into a shell with aiida-quantumespresso on it

docker run --rm -it -v /path/to/aiida/quantumespresso:/home/aiida/code aiida-qe-dev

# You should install your "local version of the repo"

pip install -e .

# Then you can issue some commands as though you were in your terminal

verdi code list

python -m pytest tests/

```

## Links of interest

- Link to the repo: [plugin repo]

- Lattest aiida develop: [aiida develop]

- SSSP Efficiency pseudos family: [sssp efficiency]

[plugin repo]: https://github.com/aiidateam/aiida-quantumespresso

[aiida develop]: https://github.com/aiidateam/aiida_core

[sssp efficiency]: https://www.materialscloud.org/discover/data/discover/sssp/downloads/SSSP_efficiency_pseudos.tar.gz