https://github.com/mrchemsoft/mrchem

MultiResolution Chemistry
https://github.com/mrchemsoft/mrchem

c-plus-plus chemistry computational-chemistry density-functional-theory multiwavelets physics python

Last synced: about 1 year ago
JSON representation

MultiResolution Chemistry

• Host: GitHub
• URL: https://github.com/mrchemsoft/mrchem
• Owner: MRChemSoft
• License: lgpl-3.0
• Created: 2016-03-03T10:51:11.000Z (over 10 years ago)
• Default Branch: master
• Last Pushed: 2025-05-07T07:09:25.000Z (about 1 year ago)
• Last Synced: 2025-05-15T08:24:00.377Z (about 1 year ago)
• Topics: c-plus-plus, chemistry, computational-chemistry, density-functional-theory, multiwavelets, physics, python
• Language: C++
• Homepage: https://mrchem.readthedocs.io
• Size: 86.1 MB
• Stars: 31
• Watchers: 8
• Forks: 24
• Open Issues: 24
• Metadata Files:
  • Readme: README.md
  • Changelog: CHANGELOG.md
  • Contributing: CONTRIBUTING.md
  • License: LICENSE
  • Zenodo: .zenodo.json

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README

          
![MRChem logo](https://github.com/MRChemSoft/mrchem/raw/master/doc/gfx/logo_full.png)

[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3606658.svg)](https://doi.org/10.5281/zenodo.3606658)

[![License](https://img.shields.io/badge/license-%20LGPLv3-blue.svg)](../master/LICENSE)

[![Documentation Status](https://readthedocs.org/projects/mrchem/badge/?version=latest)](http://mrchem.readthedocs.io/en/latest/?badge=latest)

![Build and test MRChem](https://github.com/MRChemSoft/mrchem/workflows/Build%20and%20test%20MRChem/badge.svg)

[![CircleCI](https://circleci.com/gh/MRChemSoft/mrchem/tree/master.svg?style=svg)](https://circleci.com/gh/MRChemSoft/mrchem/tree/master)

[![codecov](https://codecov.io/gh/MRChemSoft/mrchem/branch/master/graph/badge.svg)](https://codecov.io/gh/MRChemSoft/mrchem)

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](http://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= --omp --mpi --cxx= 

    $ cd 

    $ 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](http://mrchem.readthedocs.io/en/latest/installation.html).

### Using Conda

[![Anaconda-Server Badge](https://anaconda.org/conda-forge/mrchem/badges/version.svg)](https://anaconda.org/conda-forge/mrchem)

[![Anaconda-Server Badge](https://anaconda.org/conda-forge/mrchem/badges/latest_release_date.svg)](https://anaconda.org/conda-forge/mrchem)

[![Anaconda-Server Badge](https://anaconda.org/conda-forge/mrchem/badges/downloads.svg)](https://anaconda.org/conda-forge/mrchem)

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-- --fetch

    $ eb MRChem-- --robot

    $ module load MRChem/-

See

[EasyBuild](https://github.com/easybuilders/easybuild-easyconfigs/tree/develop/easybuild/easyconfigs/m/MRChem)

for available `` and ``.

### 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 .sif recipes/Singularity.

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