Description

CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.

More information

- Homepage: https://www.cp2k.org/

Available Versions of CP2K

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

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. spack-0.22.1/share/spack/setup-env.sh
spack env activate spack_cp2k

spack build-env cp2k@master build_type=Release %gcc +sirius ^openblas threads=openmp ^openmpi ^scalapack ^elpa ^libint ^fftw ^libxsmm ^libxc ^gsl ^hdf5 ^plumed ^cosma ^libvori ^spfft ^sirius@develop -- bash
git clone --recursive https://github.com/cp2k/cp2k.git cp2k
cd cp2k
mkdir build
cmake -S . -B build -DCP2K_USE_LIBXC=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_SPGLIB=ON -DCP2K_USE_ELPA=ON  -DCP2K_USE_SPLA=ON -DCP2K_USE_SIRIUS=ON -DCP2K_USE_COSMA=ON -DCP2K_USE_LIBXSMM=ON -DCP2K_USE_PLUMED=ON
cmake --build build -- -j 32

If you have any problems, please let us know at pc2-support@uni-paderborn.de.

Using Databases like Materials Project

Our HPC nodes can easily access databases with structure information like Materials Project because the frontend and compute nodes have direct access to the Internet.

Materials Project

You can use data from the materials project (materialsproject.org) on our systems with the following steps:

One-time steps:

1. register with the materials project to get an API key via https://next-gen.materialsproject.org/api#api-key

2. On the cluster:

   1. load a recent Python module  like lang/Python/3.12.3-GCCcore-13.3.0, i.e.
      module load lang/Python/3.12.3-GCCcore-13.3.0

   2. install the Material Projects client with
      pip3 install --user mp_api
      If you need different versions of the Materials Project client instead of installing on version in your Home directory you can also use individual Python environments or Conda environments.

Using it in practice:

1. load the above-used module like lang/Python/3.12.3-GCCcore-13.3.0, i.e.
   module load lang/Python/3.12.3-GCCcore-13.3.0

2. Use a Python script like

   Code Block
   language py
   from mp_api.client import MPRester with MPRester("your_api_key_here") as mpr: docs = mpr.materials.summary.search(material_ids=["mp-149"], fields=["structure"]) structure = docs[0].structure # -- Shortcut for a single Materials Project ID: structure = mpr.get_structure_by_material_id("mp-149") print(structure)

You can find more examples at https://docs.materialsproject.org/downloading-data/using-the-api/examples.

The documentation of the Materials Project can be found at https://docs.materialsproject.org/downloading-data/how-do-i-download-the-materials-project-database. We are happy to support you, please let us know at pc2-support@uni-paderborn.de.

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