{"id":22668281,"url":"https://github.com/lanl/qmd-progress","last_synced_at":"2026-01-07T09:04:38.123Z","repository":{"id":12556569,"uuid":"71596562","full_name":"lanl/qmd-progress","owner":"lanl","description":"PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.","archived":false,"fork":false,"pushed_at":"2024-10-29T21:53:16.000Z","size":139273,"stargazers_count":20,"open_issues_count":21,"forks_count":13,"subscribers_count":16,"default_branch":"master","last_synced_at":"2024-10-29T23:49:13.115Z","etag":null,"topics":["hpc","mpi","parallel"],"latest_commit_sha":null,"homepage":"https://qmd-progress.readthedocs.io/","language":"Fortran","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"other","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/lanl.png","metadata":{"files":{"readme":"README.rst","changelog":null,"contributing":"CONTRIBUTING.md","funding":null,"license":"LICENSE.md","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":"CODEOWNERS","security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2016-10-21T21:03:56.000Z","updated_at":"2024-08-12T19:25:39.000Z","dependencies_parsed_at":"2024-11-06T17:48:19.878Z","dependency_job_id":null,"html_url":"https://github.com/lanl/qmd-progress","commit_stats":{"total_commits":455,"total_committers":22,"mean_commits":"20.681818181818183","dds":0.6593406593406593,"last_synced_commit":"e81e88d5f3cf31f2ca64052600907939e1591e76"},"previous_names":[],"tags_count":5,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lanl%2Fqmd-progress","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lanl%2Fqmd-progress/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lanl%2Fqmd-progress/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lanl%2Fqmd-progress/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/lanl","download_url":"https://codeload.github.com/lanl/qmd-progress/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":246171397,"owners_count":20734994,"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":["hpc","mpi","parallel"],"created_at":"2024-12-09T15:14:37.675Z","updated_at":"2026-01-07T09:04:38.109Z","avatar_url":"https://github.com/lanl.png","language":"Fortran","funding_links":[],"categories":[],"sub_categories":[],"readme":"This website is intended to provide some guidance on how to get and install the\n**PROGRESS** library. LA-UR number **LA-UR-17-27372**\n\n.. list-table::\n  :header-rows: 1\n\n  * - Issues\n    - Pull Requests\n    - CI\n    - Docker\n  * - .. image:: https://img.shields.io/github/issues/lanl/qmd-progress.svg\n        :alt: GitHub issues\n        :target: https://github.com/lanl/qmd-progress/issues\n    - .. image:: https://img.shields.io/github/issues-pr/lanl/qmd-progress.svg\n        :alt: GitHub pull requests\n        :target: https://github.com/lanl/qmd-progress/pulls\n    - .. image:: https://github.com/lanl/qmd-progress/workflows/CI/badge.svg\n        :alt: GitHub Actions\n        :target: https://github.com/lanl/qmd-progress/actions\n    - .. image:: https://img.shields.io/docker/pulls/nicolasbock/qmd-progress\n        :alt: Docker Pulls\n        :target: https://hub.docker.com/repository/docker/nicolasbock/qmd-progress\n\nA library for quantum chemistry solvers\n=======================================\n\n**PROGRESS**: Parallel, Rapid **O(N)** and Graph-based Recursive Electronic\nStructure Solver. **LA-CC-16-068**\n\n- This library is focused on the development of general solvers that are\n  commonly used in **quantum chemistry packages**.\n\n- This library has to be compiled with the `Basic Matrix Library (BML)\n  \u003chttps://basic-matrix-library.readthedocs.io/en/latest/\u003e`_.\n\n- Our webpage can be found at https://qmd-progress.readthedocs.io/\n\nAuthors\n=======\n\n(in alphabetical order)\n\n- Anders M. N. Niklasson \u003camn@lanl.gov\u003e\n- Christian F. A. Negre \u003ccnegre@lanl.gov\u003e\n- Marc J. Cawkwell \u003ccawkwell@lanl.gov\u003e\n- Nicolas Bock \u003cnicolasbock@gmail.com\u003e\n- Susan M. Mniszewski \u003csmm@lanl.gov\u003e\n- Michael E. Wall \u003cmewall@lanl.gov\u003e\n\nContributors\n============\n\n- Alicia Welden \u003cwelden@umich.edu\u003e\n- Christoph Junghans \u003cjunghans@lanl.gov\u003e \n- Jean-Luc Fattebert \u003cfattebertj@ornl.gov\u003e\n- Jesse Grindstaff \u003cgrindstaff@lanl.gov\u003e\n- Joshua D. Finkelstein \u003cjdf@lanl.gov\u003e\n- Linnea Anderson \n- Nestor Aguirre \u003cnfaguirrec@gmail.com\u003e\n- Yu Zhang \u003czhy@lanl.gov\u003e \n- Rae A. C. Grove \u003crcgrove@lanl.gov\u003e\n\n\nBuild Dependencies\n==================\n\n- **\u003e=OpenMP-3.1**\n- **\u003e=metis-5.0** if building with **PROGRESS_GRAPHLIB**\n\nNote that on some distributions, metis is available as a package. Make sure you\ninstall the **-dev** package. For example, Ubuntu requires **libmetis-dev**.\n\nTesting in our CI container\n===========================\n\nWe are switching our CI tests from Travis-CI to GitHub Actions because Travis-CI\nis `limiting the number of builds for open source projects\n\u003chttps://blog.travis-ci.com/2020-11-02-travis-ci-new-billing\u003e`_. Our workflow\nuses a\n`custom Docker image \u003chttps://hub.docker.com/r/nicolasbock/qmd-progress\u003e`_ which\ncomes with the necessary compiler tool chain and a pre-installed `bml` library\nto build and test the **qmd-progress** library. Using **docker** is a convenient\nand quick way to develop, build, and test the **qmd-progress** library.\n\n.. code-block:: console\n\n    ./scripts/run-local-docker-container.sh\n\nInside the container:\n\n.. code-block:: console\n\n    ./build.sh compile\n\nAlternatively, you can run one of the CI tests by executing e.g.\n\n.. code-block:: console\n\n    ./scripts/ci-with-graphlib-debug.sh\n\nBuild and Install Instructions\n==============================\n\nHow to build\n------------\n\n.. code-block:: console\n\n    CMAKE_PREFIX_PATH=\u003cBML install path\u003e ./build.sh\n\nHow to install\n--------------\n\n.. code-block:: console\n\n    cd build\n    sudo make install\n\nTo specify the Intel Fortran compiler:\n\n.. code-block:: console\n\n    FC=ifort PKG_CONFIG_PATH=\u003cBML install path\u003e/lib/pkgconfig ./build.sh\n\nTo build with the gfortran compiler and OpenMP:\n\n.. code-block:: console\n\n    CC=gcc FC=gfortran \\\n        CMAKE_BUILD_TYPE=Release \\\n        PROGRESS_OPENMP=yes \\\n        CMAKE_PREFIX_PATH=\u003cBML install path\u003e \\\n        CMAKE_INSTALL_PREFIX=\u003cPROGRESS install path\u003e \\\n        ./build.sh configure\n\nTo build with OpenMP, MPI and testing enabled:\n\n.. code-block:: console\n\n    CC=mpicc FC=mpif90 \\\n        CMAKE_BUILD_TYPE=Release \\\n        PROGRESS_OPENMP=yes \\\n        PROGRESS_MPI=yes \\\n        PROGRESS_TESTING=yes \\\n        CMAKE_PREFIX_PATH=\u003cBML install path\u003e \\\n        CMAKE_INSTALL_PREFIX=\u003cPROGRESS install path\u003e \\\n        ./build.sh configure\n\nTo build with OpenMP, MPI, testing enabled and example programs built:\n\n.. code-block:: console\n\n    CC=mpicc FC=mpif90 \\\n\t    CMAKE_BUILD_TYPE=Release \\\n\t    PROGRESS_OPENMP=yes \\\n\t    PROGRESS_MPI=yes \\\n\t    PROGRESS_TESTING=yes \\\n\t    PROGRESS_EXAMPLES=yes \\\n\t    CMAKE_PREFIX_PATH=\u003cBML install path\u003e \\\n\t    CMAKE_INSTALL_PREFIX=\u003cPROGRESS install path\u003e \\\n\t    ./build.sh configure\n\nTo build with OpenMP and MPI and testing enabled and example programs built\nand the METIS graph partitioning library:\n\n.. code-block:: console\n\n    CC=mpicc FC=mpif90 \\\n\t    CMAKE_BUILD_TYPE=Release \\\n\t    PROGRESS_OPENMP=yes \\\n\t    PROGRESS_MPI=yes \\\n\t    PROGRESS_GRAPHLIB=yes \\\n\t    PROGRESS_TESTING=yes \\\n\t    PROGRESS_EXAMPLES=yes \\\n\t    CMAKE_PREFIX_PATH=\u003cBML install path\u003e \\\n\t    CMAKE_INSTALL_PREFIX=\u003cPROGRESS install path\u003e \\\n\t    ./build.sh configure\n\nCiting\n======\n\n.. code-block:: bibtex\n\n    @misc{2016progress,\n        title={\\textrm{PROGRESS} Version 1.0},\n        author={Niklasson, Anders M. and\n                Mniszewski, Susan M and\n                Negre, Christian F. A. and\n                Wall, Michael E. and\n                Cawkwell, Marc J., and\n                Nicolas Bock},\n        year={2016},\n        url = {https://github.com/lanl/qmd-progress},\n        institution={Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)}\n    }\n\nSupport acknowledges\n====================\n\nThis development is currently supported by the Exascale Computing Project\n(17-SC-20-SC), a collaborative effort of two U.S. Department of Energy\norganizations (Office of Science and the National Nuclear Security\nAdministration) responsible for the planning and preparation of a capable\nexascale ecosystem, including software, applications, hardware, advanced system\nengineering, and early testbed platforms, in support of the nation’s exascale\ncomputing imperative.\n\nBasic Energy Sciences (LANL2014E8AN) and the Laboratory Directed Research and\nDevelopment Program of Los Alamos National Laboratory. To tests these\ndevelopments we used resources provided by the Los Alamos National Laboratory\nInstitutional Computing Program, which is supported by the U.S. Department of\nEnergy National Nuclear Security Administration\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Flanl%2Fqmd-progress","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Flanl%2Fqmd-progress","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Flanl%2Fqmd-progress/lists"}