MRChem is a numerical real-space code for molecular electronic structure calculations within the self-consistent field (SCF) approximations of quantum chemistry (Hartree-Fock and Density Functional Theory).

The code is being developed at the Hylleraas Centre for Quantum Molecular Sciences at UiT - The Arctic University of Norway.

Documentation: mrchem.readthedocs.io

Installation

For optimal performance it is recommended to build from source, as the packaged builds are quite generic without architecture specific optimizations.

From source

To build MRChem from source with MPI+OpenMP parallelization:

$ git clone https://github.com/MRChemSoft/mrchem.git
$ cd mrchem
$ ./setup --prefix=<install-dir> --omp --mpi --cxx=<mpi-compiler> <build-dir>
$ cd <build-dir>
$ make
$ make test
$ make install

All dependencies will be fetched at configure time, if not already available. For more information on different kinds of builds, see installation instructions.

Using Conda

To install MRChem in a Conda environment myenv:

$ conda create -n myenv
$ conda activate myenv
$ conda install -c conda-forge mrchem               # latest version (OpenMP only)
$ conda install -c conda-forge mrchem=1.0.0         # tagged version (OpenMP only)
$ conda install -c conda-forge mrchem=*=*openmpi*   # latest version (MPI+OpenMP)
$ conda install -c conda-forge mrchem=*=*mpich*     # latest version (MPI+OpenMP)

To list all available versions

$ conda search -c conda-forge mrchem

Using Spack

To install MRChem in a Spack environment myenv:

$ spack env create myenv
$ spack env activate myenv
$ spack install mrchem                              # latest version (MPI+OpenMP)
$ spack install mrchem @1.0.0                       # tagged version (MPI+OpenMP)
$ spack install mrchem -mpi                         # latest version (OpenMP only)

For information on available Spack builds:

$ spack info mrchem

Using EasyBuild

To install MRChem in an EasyBuild/Lmod environment (only MPI+OpenMP version available):

$ eb MRChem-<version>-<toolchain> --fetch
$ eb MRChem-<version>-<toolchain> --robot
$ module load MRChem/<version>-<toolchain>

See EasyBuild for available <versions> and <toolchains>.

Using Singularity

Singularity recipe files are provided under recipes/ for building local container images using the current state of the source. Requires Singularity >= v3.2 as well as sudo rights on the machine you are building on:

$ sudo singularity build <image_name>.sif recipes/Singularity.<variant>

Recipes are provided for a pure OpenMP build (recipes/Singularity.nompi) and one MPI+OpenMP version, using OpenMPI-4.0 (recipes/Singularity.openmpi4.0).

Official MRChem images can also be downloaded from the GitHub Container Registry.

Latest master version (here OpenMP variant):

$ singularity pull oras://ghcr.io/MRChemSoft/mrchem/mrchem_nompi:latest

Tagged version (here MRChem-v1.0.2 using OpenMPI-v4.0):

$ singularity pull oras://ghcr.io/MRChemSoft/mrchem/mrchem_openmpi4.0:v1.0.2

Note that the MPI image requires that a compatible MPI library is installed and available on the host. For information on how to launch the container:

$ singularity run-help mrchem-mpi.sif