{"id":40728010,"url":"https://github.com/elinscott/ase_koopmans","last_synced_at":"2026-01-21T14:11:38.588Z","repository":{"id":38403955,"uuid":"227868931","full_name":"elinscott/ase_koopmans","owner":"elinscott","description":"Fork of ASE https://gitlab.com/ase/ase with added support for performing Koopmans functional calculations with Quantum ESPRESSO","archived":false,"fork":false,"pushed_at":"2025-06-27T10:23:01.000Z","size":25100,"stargazers_count":3,"open_issues_count":6,"forks_count":2,"subscribers_count":1,"default_branch":"master","last_synced_at":"2025-08-30T00:19:08.423Z","etag":null,"topics":["atomic-simulation-environment","koopmans-functionals"],"latest_commit_sha":null,"homepage":"https://koopmans-functionals.org/en/latest/","language":"Python","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/elinscott.png","metadata":{"files":{"readme":"README.rst","changelog":"CHANGELOG.rst","contributing":"CONTRIBUTING.rst","funding":null,"license":"COPYING","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}},"created_at":"2019-12-13T15:32:02.000Z","updated_at":"2025-06-27T10:22:32.000Z","dependencies_parsed_at":"2024-05-06T16:17:20.886Z","dependency_job_id":"7aea25d7-c1a2-4579-aafa-9077832ac528","html_url":"https://github.com/elinscott/ase_koopmans","commit_stats":{"total_commits":13496,"total_committers":256,"mean_commits":52.71875,"dds":0.7402193242442205,"last_synced_commit":"15b703b9bde63bedfcfbd7cf0970f0cb924bb3ff"},"previous_names":[],"tags_count":11,"template":false,"template_full_name":null,"purl":"pkg:github/elinscott/ase_koopmans","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/elinscott%2Fase_koopmans","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/elinscott%2Fase_koopmans/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/elinscott%2Fase_koopmans/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/elinscott%2Fase_koopmans/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/elinscott","download_url":"https://codeload.github.com/elinscott/ase_koopmans/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/elinscott%2Fase_koopmans/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":28634791,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-01-21T04:47:28.174Z","status":"ssl_error","status_checked_at":"2026-01-21T04:47:22.943Z","response_time":86,"last_error":"SSL_connect returned=1 errno=0 peeraddr=140.82.121.5:443 state=error: 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":["atomic-simulation-environment","koopmans-functionals"],"created_at":"2026-01-21T14:11:37.679Z","updated_at":"2026-01-21T14:11:38.583Z","avatar_url":"https://github.com/elinscott.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"Atomic Simulation Environment for Koopmans\n==========================================\n\nASE is a set of tools and Python modules for setting up, manipulating,\nrunning, visualizing and analyzing atomistic simulations.\n\nWebpage: http://wiki.fysik.dtu.dk/ase\n\nASE for Koopmans is a modified version of ASE that contains modifications\nspecific to Koopmans functionals. Ultimately we hope that these changes\nwill be merged with the official version of ASE.\n\nASE-Koopmans was forked from ASE v3.20.0b1.\n\nWebpage: https://koopmans-functionals.org/\n\nRequirements\n------------\n\n* Python_ 3.6 or later\n* NumPy_ (base N-dimensional array package)\n* SciPy_ (library for scientific computing)\n\nOptional:\n\n\n* For ASE's GUI: Matplotlib_ (2D Plotting)\n* tkinter (for ase.gui)\n* Flask (for ase.db web-interface)\n\n\nInstallation\n------------\n\nAdd ``~/ase`` to your $PYTHONPATH environment variable and add\n``~/ase/bin`` to $PATH (assuming ``~/ase`` is where your ASE folder is).\n\n\nTesting\n-------\n\nPlease run the tests::\n\n    $ ase test  # takes 1 min.\n\nand send us the output if there are failing tests.\n\n\nContact\n-------\n\nFor ASE\n~~~~~~~\n\n* Mailing list: ase-users_\n* IRC_: #ase on freenode.net\n\nPlease send us bug-reports, patches, code, ideas and questions.\n\nFor Koopmans\n~~~~~~~~~~~~\n\n* Mailing list: koopmans-users_\n\nExample\n-------\n\nGeometry optimization of hydrogen molecule with NWChem:\n\n\u003e\u003e\u003e from ase import Atoms\n\u003e\u003e\u003e from ase.optimize import BFGS\n\u003e\u003e\u003e from ase.calculators.nwchem import NWChem\n\u003e\u003e\u003e from ase.io import write\n\u003e\u003e\u003e h2 = Atoms('H2',\n               positions=[[0, 0, 0],\n                          [0, 0, 0.7]])\n\u003e\u003e\u003e h2.calc = NWChem(xc='PBE')\n\u003e\u003e\u003e opt = BFGS(h2, trajectory='h2.traj')\n\u003e\u003e\u003e opt.run(fmax=0.02)\nBFGS:   0  19:10:49    -31.435229     2.2691\nBFGS:   1  19:10:50    -31.490773     0.3740\nBFGS:   2  19:10:50    -31.492791     0.0630\nBFGS:   3  19:10:51    -31.492848     0.0023\n\u003e\u003e\u003e write('H2.xyz', h2)\n\u003e\u003e\u003e h2.get_potential_energy()  # ASE's units are eV and Ang\n-31.492847800329216\n\nThis example requires NWChem to be installed.\n\n::\n\n    $ ase gui h2.traj\n\n\n.. _Python: http://www.python.org/\n.. _NumPy: http://docs.scipy.org/doc/numpy/reference/\n.. _SciPy: http://docs.scipy.org/doc/scipy/reference/\n.. _Matplotlib: http://matplotlib.org/\n.. _ase-users: https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users\n.. _koopmans-users: https://groups.google.com/g/koopmans-users\n.. _IRC: http://webchat.freenode.net/?randomnick=0\u0026channels=ase\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Felinscott%2Fase_koopmans","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Felinscott%2Fase_koopmans","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Felinscott%2Fase_koopmans/lists"}