Octopus in spack

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Octopus-in-spack

Support repository for getting the OCTOPUS code <http://octopus-code.org> package into Spack <http://spack.readthedocs.io>.

Mostly aimed for maintainers of the Octopus package in spack: to test changes to the octopus/spack.py file before request merges in spack upstream.

There is a related effort to run some tests on the Octopus package in spack for older versions of spack at https://github.com/fangohr/spack-ci-octopus.

We also provide some hints on how to install Octopus with Spack (see below).

Status

Compile Octopus on Linux with Spack. Spack's preferred version of Octopus is 12.2 at the moment (if you follow Compilation of Octopus using Spack_):

|spack-develop-octopus-stable| Spack develop version, preferred version of Octopus

|spack-develop-octopus-develop| Spack develop version, develop version of Octopus

|diff-with-upstream| A check to see if our octopus/package.py file is in sync with the upstream spack repository <https://github.com/spack/spack/blob/develop/var/spack/repos/builtin/packages/octopus/package.py)>__.

Octopus and Spack - Quick start

Compilation of Octopus using Spack

At the moment, this is under development, and we need two lines:

• get spack: git clone https://github.com/spack/spack
• activate spack: source spack/share/spack/setup-env.sh

Then compile octopus (this could take some time). For this example, we want to include netcdf support:

• spack install octopus +netcdf

Ideally, there are no errors. This should install Octopus 12.2

There are further variants you can install. For example:

• spack install octopus +netcdf+parmetis+arpack+cgal+pfft+python+likwid+libyaml+elpa+nlopt

To see an overview of available variants, use spack show octopus.

This should install the last Octopus release available in spack. (Use spack info octopus to see available versions.)

To use Octopus after installation

1. Activate spack:

• source spack/share/spack/setup-env.sh

2. Load octopus

• spack load octopus

3. Use octopus (it should be in the $PATH). You can check the octopus version using octopus version.

Octopus in Docker container

See https://github.com/fangohr/octopus-in-docker .

Compile Octopus on Debian Linux (without spack)

See for example the steps in this Dockerfile <https://github.com/fangohr/octopus-in-docker/blob/main/Dockerfile>__ on https://github.com/fangohr/octopus-in-docker

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