{"id":28745993,"url":"https://github.com/mrchemsoft/mrchem","last_synced_at":"2025-06-16T14:10:17.782Z","repository":{"id":37405613,"uuid":"53043151","full_name":"MRChemSoft/mrchem","owner":"MRChemSoft","description":"MultiResolution Chemistry","archived":false,"fork":false,"pushed_at":"2025-05-07T07:09:25.000Z","size":90281,"stargazers_count":31,"open_issues_count":24,"forks_count":24,"subscribers_count":8,"default_branch":"master","last_synced_at":"2025-05-15T08:24:00.377Z","etag":null,"topics":["c-plus-plus","chemistry","computational-chemistry","density-functional-theory","multiwavelets","physics","python"],"latest_commit_sha":null,"homepage":"https://mrchem.readthedocs.io","language":"C++","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"lgpl-3.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/MRChemSoft.png","metadata":{"files":{"readme":"README.md","changelog":"CHANGELOG.md","contributing":"CONTRIBUTING.md","funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":".zenodo.json"}},"created_at":"2016-03-03T10:51:11.000Z","updated_at":"2025-05-07T07:09:29.000Z","dependencies_parsed_at":"2023-10-02T17:53:45.027Z","dependency_job_id":"cda724ab-b898-47af-a714-2a3be611195e","html_url":"https://github.com/MRChemSoft/mrchem","commit_stats":{"total_commits":2423,"total_committers":25,"mean_commits":96.92,"dds":"0.36318613289310775","last_synced_commit":"9a089078486a3123bf52222e74c62172a8e579d4"},"previous_names":[],"tags_count":15,"template":false,"template_full_name":null,"purl":"pkg:github/MRChemSoft/mrchem","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MRChemSoft%2Fmrchem","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MRChemSoft%2Fmrchem/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MRChemSoft%2Fmrchem/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MRChemSoft%2Fmrchem/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/MRChemSoft","download_url":"https://codeload.github.com/MRChemSoft/mrchem/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MRChemSoft%2Fmrchem/sbom","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":260174231,"owners_count":22969877,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["c-plus-plus","chemistry","computational-chemistry","density-functional-theory","multiwavelets","physics","python"],"created_at":"2025-06-16T14:10:16.839Z","updated_at":"2025-06-16T14:10:17.772Z","avatar_url":"https://github.com/MRChemSoft.png","language":"C++","funding_links":[],"categories":[],"sub_categories":[],"readme":"![MRChem logo](https://github.com/MRChemSoft/mrchem/raw/master/doc/gfx/logo_full.png)\n\n[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3606658.svg)](https://doi.org/10.5281/zenodo.3606658)\n[![License](https://img.shields.io/badge/license-%20LGPLv3-blue.svg)](../master/LICENSE)\n[![Documentation Status](https://readthedocs.org/projects/mrchem/badge/?version=latest)](http://mrchem.readthedocs.io/en/latest/?badge=latest)\n![Build and test MRChem](https://github.com/MRChemSoft/mrchem/workflows/Build%20and%20test%20MRChem/badge.svg)\n[![CircleCI](https://circleci.com/gh/MRChemSoft/mrchem/tree/master.svg?style=svg)](https://circleci.com/gh/MRChemSoft/mrchem/tree/master)\n[![codecov](https://codecov.io/gh/MRChemSoft/mrchem/branch/master/graph/badge.svg)](https://codecov.io/gh/MRChemSoft/mrchem)\n\nMRChem is a numerical real-space code for molecular electronic structure\ncalculations within the self-consistent field (SCF) approximations of quantum\nchemistry (Hartree-Fock and Density Functional Theory).\n\nThe code is being developed at the Hylleraas Centre for Quantum Molecular\nSciences at UiT - The Arctic University of Norway.\n\n### Documentation: [mrchem.readthedocs.io](http://mrchem.readthedocs.io)\n\n\n## Installation\n\nFor optimal performance it is recommended to build from source, as the packaged\nbuilds are quite generic without architecture specific optimizations.\n\n\n### From source\n\nTo build MRChem from source with MPI+OpenMP parallelization:\n\n    $ git clone https://github.com/MRChemSoft/mrchem.git\n    $ cd mrchem\n    $ ./setup --prefix=\u003cinstall-dir\u003e --omp --mpi --cxx=\u003cmpi-compiler\u003e \u003cbuild-dir\u003e\n    $ cd \u003cbuild-dir\u003e\n    $ make\n    $ make test\n    $ make install\n\nAll dependencies will be fetched at configure time, if not already available.\nFor more information on different kinds of builds, see\n[installation instructions](http://mrchem.readthedocs.io/en/latest/installation.html).\n\n\n### Using Conda\n\n[![Anaconda-Server Badge](https://anaconda.org/conda-forge/mrchem/badges/version.svg)](https://anaconda.org/conda-forge/mrchem)\n[![Anaconda-Server Badge](https://anaconda.org/conda-forge/mrchem/badges/latest_release_date.svg)](https://anaconda.org/conda-forge/mrchem)\n[![Anaconda-Server Badge](https://anaconda.org/conda-forge/mrchem/badges/downloads.svg)](https://anaconda.org/conda-forge/mrchem)\n\nTo install MRChem in a Conda environment `myenv`:\n\n    $ conda create -n myenv\n    $ conda activate myenv\n    $ conda install -c conda-forge mrchem               # latest version (OpenMP only)\n    $ conda install -c conda-forge mrchem=1.0.0         # tagged version (OpenMP only)\n    $ conda install -c conda-forge mrchem=*=*openmpi*   # latest version (MPI+OpenMP)\n    $ conda install -c conda-forge mrchem=*=*mpich*     # latest version (MPI+OpenMP)\n\nTo list all available versions\n\n    $ conda search -c conda-forge mrchem\n\n\n### Using Spack\n\nTo install MRChem in a Spack environment `myenv`:\n\n    $ spack env create myenv\n    $ spack env activate myenv\n    $ spack install mrchem                              # latest version (MPI+OpenMP)\n    $ spack install mrchem @1.0.0                       # tagged version (MPI+OpenMP)\n    $ spack install mrchem -mpi                         # latest version (OpenMP only)\n\nFor information on available Spack builds:\n\n    $ spack info mrchem\n\n\n### Using EasyBuild\n\nTo install MRChem in an EasyBuild/Lmod environment (only MPI+OpenMP version\navailable):\n\n    $ eb MRChem-\u003cversion\u003e-\u003ctoolchain\u003e --fetch\n    $ eb MRChem-\u003cversion\u003e-\u003ctoolchain\u003e --robot\n    $ module load MRChem/\u003cversion\u003e-\u003ctoolchain\u003e\n\nSee\n[EasyBuild](https://github.com/easybuilders/easybuild-easyconfigs/tree/develop/easybuild/easyconfigs/m/MRChem)\nfor available `\u003cversions\u003e` and `\u003ctoolchains\u003e`.\n\n\n### Using Singularity\n\nSingularity recipe files are provided under `recipes/` for building local container images using\nthe current state of the source. Requires Singularity \u003e= v3.2 as well as `sudo` rights on the\nmachine you are building on:\n\n    $ sudo singularity build \u003cimage_name\u003e.sif recipes/Singularity.\u003cvariant\u003e\n\nRecipes are provided for a pure OpenMP build (`recipes/Singularity.nompi`) and one MPI+OpenMP version,\nusing `OpenMPI-4.0` (`recipes/Singularity.openmpi4.0`).\n\nOfficial MRChem images can also be downloaded from the GitHub Container Registry.\n\nLatest `master` version (here OpenMP variant):\n\n    $ singularity pull oras://ghcr.io/MRChemSoft/mrchem/mrchem_nompi:latest\n\nTagged version (here MRChem-v1.0.2 using OpenMPI-v4.0):\n\n    $ singularity pull oras://ghcr.io/MRChemSoft/mrchem/mrchem_openmpi4.0:v1.0.2\n\nNote that the MPI image requires that a compatible MPI library is installed and\navailable on the host. For information on how to launch the container:\n\n    $ singularity run-help mrchem-mpi.sif\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmrchemsoft%2Fmrchem","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmrchemsoft%2Fmrchem","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmrchemsoft%2Fmrchem/lists"}