Ansible Role: marvel-nccr.nwchem

An Ansible role that installs NWChem on Ubuntu.

Installation

ansible-galaxy install marvel-nccr.nwchem

Role Variables

See defaults/main.yml

Example Playbook

- hosts: servers
  roles:
  - role: marvel-nccr.nwchem

Development and testing

This role uses Molecule and Docker for tests.

After installing Docker:

Clone the repository into a package named marvel-nccr.nwchem (the folder must be named the same as the Ansible Galaxy name)

git clone https://github.com/marvel-nccr/ansible-role-nwchem marvel-nccr.nwchem
cd marvel-nccr.nwchem

Then run:

pip install -r requirements.txt  # Installs molecule
molecule test  # runs tests

or use tox (see tox.ini):

pip install tox
tox

Code style

Code style is formatted and linted with pre-commit.

pip install pre-commit
pre-commit run -all

Deployment

Deployment to Ansible Galaxy is automated via GitHub Actions. Simply tag a release vX.Y.Z to initiate the CI and release workflow. Note, the release will only complete if the CI tests pass.

License

MIT

Contact

Please direct inquiries regarding Quantum Mobile and associated ansible roles to the AiiDA mailinglist.