Ansible Role: marvel-nccr.chargemol

An Ansible role that installs the chargemol program for computing DDEC atomic charges on Ubuntu.

Installation

ansible-galaxy install marvel-nccr.chargemol

Role Variables

See defaults/main.yml

Example Playbook

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

Development and testing

This role uses Molecule and Docker for tests.

After installing Docker:

git clone https://github.com/marvel-nccr/ansible-role-chargemol marvel-nccr.chargemol
# Note: folder name marvel-nccr.chargemol is required for running tests
cd marvel-nccr.aiida
pip install -r requirements.txt  # Installs molecule
molecule test  # runs tests

## License

MIT

## Contact

Please direct inquiries regarding Quantum Mobile and associated ansible roles to the [AiiDA mailinglist](http://www.aiida.net/mailing-list/).