fangohr / spack-ci-octopus

Support testing of octopus package as is in spack

Testing Octopus package in spack (spack-ci-octopus)

Support repository for packaging of the OCTOPUS code package in Spack.

There are (at least two different) error types that can lead to a problem with compiling Octopus through spack:

1. changes to the octopus specific packaging instructions or newer versions of octopus. In particular, this is the octopus/package.py file within spack. To run tests before we suggest changes to this file, we have used the https://github.com/fangohr/octopus-in-spack repository.

2. changes to spack overall: changes in spack behaviour through new spack releases, changes to third party libraries octopus depends on, changes due to global reformatting of spack files, etc. This repository (at https://github.com/fangohr/spack-ci-octopus) is meant to detect these changes more easily.

Status

The following targets clone spack, and attempt to install octopus through spack. The instructions are embedded in this Dockerfile.

They following targets all use the default version of octopus (i.e. what spack would install if we run spack install octopus).

We try different versions of spack (typically the last update for every minor release). Each version of spack has one "recommended" version of Octopus (typically the most recent Octopus release at the time of the spack release):

• Spack release 0.18.1, Octopus 11.4
• Spack release 0.19.2, Octopus 12.1
• Spack release 0.20.3, Octopus 12.2
• Spack release 0.21.2, Octopus 13.0
• Spack develop version (git head), latest octopus release (that's Octopus 14.0 on 14 March 2024)
• Spack latest release, Octopus develop (git head)
• Spack latest release, with recommended Octopus version