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CASTEP 

CASTEP 

Owned by Axel Keller
Last updated: May 10, 2025

Description

CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra.

More information

- Homepage: https://www.castep.org/

Available Versions of CASTEP

Version

Module

Available on

Version

Module

Available on

25.12-builder-for-foss-2024a

chem/CASTEP/25.12-builder-for-foss-2024a

Noctua 2

This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.

Usage Hints for CASTEP

If you need support in using this software or example job scripts please click pc2-support@uni-paderborn.de.

Using CASTEP on PC2 HPC Systems: License Conditions

Due to licensing reasons, we are not allowed to install a CASTEP version for everyone to use on our clusters. As a workaround, we offer wrappers to build CASTEP conveniently and guide below. All you need is your CASTEP source code.

You can get a CASTEP license for your work group from the Castep Developers Group (CDG) via https://www.castep.org/get_castep

Noctua 2

We provide build script for CASTEP, based on CASTEP Documentation and Build Instructions, as module file to facilitate the compilation procedure. The following is a step-by-step guide for compiling CASTEP.

  1. Obtain a CASTEP license and get the code.

  2. Load the matching module above, e.g. module load chem/CASTEP/25.12-builder-for-foss-2024a, where 25.12 is the version of CASTEP and foss-2024a is the compiler toolchain.

  3. Run the build script with the CASTEP source code archive, e.g. build_CASTEP.sh [path to CASTEP archive].

  4. This will load all dependencies and build CASTEP in the current directory. In the end of the compilation procedure, two lines will be shown and they must be included in the job script for CASTEP calculation, e.g.
    module load chem/CASTEP/25.12-builder-for-foss-2024a

    export PATH=$PATH:[path to the compiled CASTEP]

  5. Now you can use CASTEP to run computation. Here is an example job script (not tested).

#!/usr/bin/env bash #SBATCH --job-name=[job name] #SBATCH --nodes=[number of nodes] #SBATCH --time=[walltime] #SBATCH --account=[your compute project at PC2] module reset module load chem/CASTEP/25.12-builder-for-foss-2024a export PATH=$PATH:[path to the compiled CASTEP] srun castep [your CASTEP input]

Further information