{"id":17994430,"url":"https://github.com/anuvyklack/fem-tddft","last_synced_at":"2025-04-04T05:24:07.241Z","repository":{"id":107001186,"uuid":"548564394","full_name":"anuvyklack/fem-tddft","owner":"anuvyklack","description":"time-dependent density functional theory code bades on finite-element method","archived":false,"fork":false,"pushed_at":"2022-10-09T22:38:42.000Z","size":101,"stargazers_count":0,"open_issues_count":0,"forks_count":0,"subscribers_count":2,"default_branch":"develop","last_synced_at":"2025-02-09T16:42:56.069Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":"","language":"C++","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/anuvyklack.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"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}},"created_at":"2022-10-09T20:32:36.000Z","updated_at":"2022-10-10T14:35:25.000Z","dependencies_parsed_at":null,"dependency_job_id":"921957c6-c42d-4beb-b139-ed388930daf1","html_url":"https://github.com/anuvyklack/fem-tddft","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/anuvyklack%2Ffem-tddft","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/anuvyklack%2Ffem-tddft/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/anuvyklack%2Ffem-tddft/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/anuvyklack%2Ffem-tddft/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/anuvyklack","download_url":"https://codeload.github.com/anuvyklack/fem-tddft/tar.gz/refs/heads/develop","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":247124995,"owners_count":20887607,"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":[],"created_at":"2024-10-29T20:15:18.632Z","updated_at":"2025-04-04T05:24:07.226Z","avatar_url":"https://github.com/anuvyklack.png","language":"C++","funding_links":[],"categories":[],"sub_categories":[],"readme":"# fem-tddft\n\n:construction: Work In Progress\n\n**fem-tddft** is a C++ code for materials modeling from first principles using\nKohn-Sham time-dependent density functional theory base on finite-element method\nusing DEAL II library.\n\n## Build\n\n### Build PETSc\n\n```bash\n./configure -PETSC_ARCH=arch-mpi-shared-debug \\\n            --with-openmpi \\\n            --with-openblas=1 \\\n            --with-shared=1 \\\n            --with-debugging=1\n```\n\n### Build SLEPc\n\nSwitch to `release` branch\n\n```bash\ngit checkout release\n```\n \n```bash\nPETSC_DIR=~/software/petsc PETSC_ARCH='arch-mpi-shared-opt' \\\n./configure --prefix=/opt/slepc/mpi-shared-opt --with-clean --with-precision=single\n```\n\n### Build DEAL II\n\n```bash\nmkdir build \u0026\u0026 cd build\n```\n\n```bash\ncmake .. \\\n-D DEAL_II_WITH_MPI=ON \\\n-D DEAL_II_WITH_BOOST=ON -D BOOST_DIR=/usr/include/boost \\\n-D DEAL_II_WITH_PETSC=ON -D PETSC_DIR=~/software/petsc -D PETSC_ARCH=arch-mpi-shared-opt \\\n-D DEAL_II_WITH_SLEPC=ON -D SLEPC_DIR=~/software/slepc \\\n```\n\n```bash\nmake -j7\n```\n\n### Build deal2lkit\n\nWhen setting up tests, `DEAL_II_DIR` is looked up in the `ENV`, and not in the config!\nTests also required `numdiff` installed.\n\n```bash\ncmake .. \\\n-D DEAL_II_DIR=~/software/dealii-9.2.0/build \\\n-D D2K_COMPONENT_DOCUMENTATION=OFF \\\n-D D2K_COMPONENT_EXAMPLES=ON \\\n-D D2K_ENABLE_TESTING=ON\n```\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fanuvyklack%2Ffem-tddft","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fanuvyklack%2Ffem-tddft","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fanuvyklack%2Ffem-tddft/lists"}