Ansible Role: marvel-nccr.siesta

An Ansible role that installs Siesta on Ubuntu.

It can install any MaX-1.X version. These are 'preview' versions with important features (PSML, etc), not yet merged into the master version.

PSML support is important to access databases and prepare pseudopotentials for all elements, as needed by the aiida-siesta package, which supports PSML since the 1.1.0 version. Fuller support for protocols, also heavily dependent on the PSML feature, appeared in the 1.1.1 version. Older versions of aiida-siesta can also work with this version of Siesta, although they will not be able to access all the features.

Note that support for the ELSI library (the other major feature of the rel-MaX-1 branch) is not compiled in for deployments in the QuantumMobile, as it is mostly a performance feature.

With minor changes detailed in the defaults/main.yml file, this role can also compile the 4.1-rc2 version of Siesta, in the beta branch.

Future versions along the rel-MaX-1 and rel-4.1 branches could in principle be built, as long as they can still use the same libraries, and as long as they have a proper tag in the Gitlab repository.

Installation

ansible-galaxy install marvel-nccr.siesta

Role Variables

See defaults/main.yml.

In particular, siesta_version can be set to the desired tag. By default, it is set to MaX-1.2.0.

This role uses the marvel-nccr.libxc role to install versions of libxc in those systems where libxc package support is sub-standard. The required libxc version can be set through the variable siesta_libxc_version, which is 4.3.4 by default.

Example Playbook

- hosts: servers
  roles:
  - role: marvel-nccr.siesta
    vars:
      siesta_version: "MaX-1.2.0"  # tag in GitLab

Development and testing

This role uses Molecule and Docker for tests.

After installing Docker:

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

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

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.