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Revised documentation (LIBINT).
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hfp committed Jul 4, 2024
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20 changes: 9 additions & 11 deletions config/libint/README.md
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## Overview

For CP2K 6.1 (and earlier), LIBINT 1.1.x is required (1.2.x, 2.x, or any later version cannot be used). For CP2K 7.x and onwards, LIBINT 2.5 (or later) is needed.

Please make the Intel Compiler available on the command line. This depends on the environment. For instance, many HPC centers rely on `module load`.

```bash
source /opt/intel/compilers_and_libraries_2020.4.304/linux/bin/compilervars.sh intel64
```

**Note**: CP2K 6.1 (and earlier) depends on [LIBINT 1.1.x](#version1x) and a newer version of LIBINT cannot be used! CP2K 7.x (and later) rely on LIBINT 2.5 (or later) and cannot use the preconfigured library as provided on [LIBINT's home page](https://github.com/evaleev/libint).
For CP2K 7.x and onwards, LIBINT 2.5 (or later) is needed. For CP2K 6.1 (and earlier), LIBINT 1.1.x is required (1.2.x, 2.x, or any later version cannot be used).

## Version 2.5 (and later)

LIBINT generates code according to a configuration and an extent that is often specific to the application. The downloads from [LIBINT's home page](https://github.com/evaleev/libint) are not configured for CP2K and hence cannot be used. Please [download](https://github.com/cp2k/libint-cp2k/releases/latest) (take "lmax-6" if unsure), unpack LIBINT, and make the configure wrapper scripts available in LIBINT's root folder.
LIBINT generates code to an extent that is often specific to the application. The downloads from [LIBINT's home page](https://github.com/evaleev/libint/releases) are not configured for CP2K, which can be handled by XCONFIGURE. LIBINT configured for CP2K, can be [downloaded](https://github.com/cp2k/libint-cp2k/releases/latest) as well (take "lmax-6" if unsure).

To just determine the download-URL of the latest version (a suitable variant can be "lmax-6"):
To just determine the download-URL of an already configured package:

```bash
curl -s https://api.github.com/repos/cp2k/libint-cp2k/releases/latest \
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| curl -LOK-
```

To download the latest version of LIBINT:

```bash
wget https://github.com/evaleev/libint/archive/refs/tags/v2.9.0.tar.gz
```

**Note**: A rate limit applies to GitHub API requests of the same origin. If the download fails, it can be worth trying an authenticated request by using a GitHub account (`-u "user:password"`).

To unpack the archive and to download the configure wrapper (lmax6-version is assumed):
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