{"id":32139365,"url":"https://github.com/electronic-structure/q-e-sirius","last_synced_at":"2026-04-01T20:43:57.301Z","repository":{"id":34723075,"uuid":"133778163","full_name":"electronic-structure/q-e-sirius","owner":"electronic-structure","description":"SIRIUS-enabled Quantum ESPRESSO","archived":false,"fork":false,"pushed_at":"2026-03-12T15:28:42.000Z","size":835017,"stargazers_count":9,"open_issues_count":5,"forks_count":11,"subscribers_count":4,"default_branch":"ristretto","last_synced_at":"2026-03-12T21:39:19.747Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"Fortran","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"gpl-2.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/electronic-structure.png","metadata":{"files":{"readme":"README.md","changelog":null,"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":null,"notice":null,"maintainers":null,"copyright":null,"agents":null,"dco":null,"cla":null}},"created_at":"2018-05-17T07:47:14.000Z","updated_at":"2025-10-19T18:05:35.000Z","dependencies_parsed_at":"2025-10-08T10:30:03.100Z","dependency_job_id":null,"html_url":"https://github.com/electronic-structure/q-e-sirius","commit_stats":{"total_commits":20087,"total_committers":305,"mean_commits":65.85901639344263,"dds":0.7514810574003087,"last_synced_commit":"a809ef2c05fdf3b57bbb04b58ff4e1ba855a4b01"},"previous_names":[],"tags_count":17,"template":false,"template_full_name":null,"purl":"pkg:github/electronic-structure/q-e-sirius","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/electronic-structure%2Fq-e-sirius","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/electronic-structure%2Fq-e-sirius/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/electronic-structure%2Fq-e-sirius/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/electronic-structure%2Fq-e-sirius/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/electronic-structure","download_url":"https://codeload.github.com/electronic-structure/q-e-sirius/tar.gz/refs/heads/ristretto","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/electronic-structure%2Fq-e-sirius/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":31291781,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-04-01T13:12:26.723Z","status":"ssl_error","status_checked_at":"2026-04-01T13:12:25.102Z","response_time":53,"last_error":"SSL_read: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"can_crawl_api":true,"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":"2025-10-21T05:41:56.790Z","updated_at":"2026-04-01T20:43:57.288Z","avatar_url":"https://github.com/electronic-structure.png","language":"Fortran","funding_links":[],"categories":[],"sub_categories":[],"readme":"![q-e-logo](logo.jpg)\n\nThis is the distribution of the Quantum ESPRESSO suite of codes (ESPRESSO:\nopEn-Source Package for Research in Electronic Structure, Simulation, and\nOptimization)\n\n[![License: GPL v2](https://img.shields.io/badge/License-GPL%20v2-blue.svg)](https://www.gnu.org/licenses/old-licenses/gpl-2.0.en.html)\n\n## USAGE\nQuick installation instructions for CPU-based machines. For GPU execution, see\nfile [README_GPU.md](README_GPU.md). Go to the directory where this file is. \n\nUsing \"make\"\n(`[]` means \"optional\"):\n```\n./configure [options]\nmake all\n```\n\"make\" alone prints a list of acceptable targets. Optionally,\n`make -jN` runs parallel compilation on `N` processors.\nLink to binaries are found in bin/.\n\nUsing \"CMake\" (v.3.14 or later):\n\n```\nmkdir ./build\ncd ./build\ncmake -DCMAKE_Fortran_COMPILER=mpif90 -DCMAKE_C_COMPILER=mpicc [-DCMAKE_INSTALL_PREFIX=/path/to/install] ..\nmake [-jN]\n[make install]\n```\nAlthough CMake has the capability to guess compilers, it is strongly recommended to specify\nthe intended compilers or MPI compiler wrappers as `CMAKE_Fortran_COMPILER` and `CMAKE_C_COMPILER`.\n\"make\" builds all targets. Link to binaries are found in build/bin.\nIf `make install` is invoked, directory `CMAKE_INSTALL_PREFIX`\nis prepended onto all install directories.\n\nFor more information, see the general documentation in directory Doc/, \npackage-specific documentation in \\*/Doc/, and the web site \nhttp://www.quantum-espresso.org/. Technical documentation for users and\ndevelopers \ncan be found on [Wiki page on gitlab](https://gitlab.com/QEF/q-e/-/wikis/home).\n\n## PACKAGES\n\n- PWscf: structural optimisation and molecular dynamics on the electronic ground state, with self-consistent solution of DFT equations;\n- CP: Car-Parrinello molecular dynamics;\n- PHonon: vibrational and dielectric properties from DFPT (Density-Functional Perturbation Theory);\n- TD-DFPT: spectra from Time-dependent DFPT;\n- HP: calculation of Hubbard parameters from DFPT;\n- EPW: calculation of electron-phonon coefficients, carrier transport, phonon-limited superconductivity and phonon-assisted optical processes;\n- PWCOND: ballistic transport;\n- XSpectra: calculation of X-ray absorption spectra;\n- PWneb: reaction pathways and transition states with the Nudged Elastic Band method;\n- GWL: many-body perturbation theory in the GW approach using ultra-localised Wannier functions and Lanczos chains;\n- QEHeat: energy current in insulators for thermal transport calculations in DFT.\n- KCW: Koopmans-compliant functionals in a Wannier representation\n\n## Modular libraries\nThe following libraries have been isolated and partially encapsulated in view of their release for usage in other codes as well:\n\n- UtilXlib: performing basic MPI handling, error handling, timing handling.\n- FFTXlib: parallel (MPI and OpenMP) distributed three-dimensional FFTs, performing also load-balanced distribution of data (plane waves, G-vectors and real-space grids) across processors.\n- LAXlib: parallel distributed dense-matrix diagonalization, using ELPA, SCALapack, or a custom algorithm.\n- KS Solvers: parallel iterative diagonalization for the Kohn-Sham Hamiltonian (represented as an operator),using block Davidson and band-by-band or block Conjugate-Gradient algorithms.\n- LRlib: performs a variety of tasks connected with (time-dependent) DFPT, to be used also in connection with Many-Body Perturbation Theory.\n- upflib: pseudopotential-related code.\n- devXlib: low-level utilities for GPU execution\n\n## Contributing\nQuantum ESPRESSO is an open project: contributions are welcome.\nRead the [Contribution Guidelines](CONTRIBUTING.md) to see how you\ncan contribute.\n\n## LICENSE\n\nAll the material included in this distribution is free software;\nyou can redistribute it and/or modify it under the terms of the GNU\nGeneral Public License as published by the Free Software Foundation;\neither version 2 of the License, or (at your option) any later version.\n\nThese programs are distributed in the hope that they will be useful, but\nWITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY\nor FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License\nfor more details.\n\nYou should have received a copy of the GNU General Public License along\nwith this program; if not, write to the Free Software Foundation, Inc.,\n675 Mass Ave, Cambridge, MA 02139, USA.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Felectronic-structure%2Fq-e-sirius","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Felectronic-structure%2Fq-e-sirius","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Felectronic-structure%2Fq-e-sirius/lists"}