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libint-cp2k

Provides tarballs of CP2K-configured libint releases for different maximum angular momenta. The latest release can be downloaded here.

Choosing an appropriate libint version

The provided libint tarballs are named libint-<version>-cp2k-lmax-<lmax> with <version> the corresponding libint version and <lmax> the maximum supported angular momentum (e.g. the ...-lmax-4 library providing support for up to g-type functions). Note that choosing higher values for lmax will increase build time and library size.

More specifically, a libint version with max. angular momentum lmax has support for the following types of basis functions:

  • orbital basis functions with angular momentum up to lmax for integrals and lmax - 1 for derivatives (4-center ERIs)
  • auxiliary (RI) basis functions with angular momentum up to lmax + 2 for integrals and lmax + 1 for derivatives (3- and 2-center ERIs).

The specific configuration options of a libint tarball can be found in the compiler.config file. If you need a different libint configuration for CP2K, please let us know by submitting an issue with the exact configure options.

Build instructions

The libint library is installed as part of the CP2K toolchain, which is based on the autoconf tool (see README inside the tar file).

Important: CP2K requires that libint is built with Fortran bindings.

Internal: Build Setup (CI)

The following instructions are about our internal setup to automatically generate the provided libint2 source tarballs.

Requirements:

Steps:

  • On the Docker host: Setup a Docker image based on the provided Dockerfile
  • In Jenkins:
    • Connect the Docker host and register the image as a Docker Template, labelling it cp2k-libint
    • Add credentials using a GitHub token for a service user capable of making releases
    • Create a new Multibranch Pipeline job, using as the inline Jenkinsfile the one provided in this repo (use README.md as the marker file)

Caveats:

  • At the time of creating this workflow there was no (easy) way to provide a Jenkinsfile from a separate repository which is why the Jenkinsfile in this repository is not automatically picked up but has to be copied to the Jenkins job.