{"id":15673129,"url":"https://github.com/ltalirz/asetk","last_synced_at":"2025-05-06T22:23:09.516Z","repository":{"id":12506634,"uuid":"15176282","full_name":"ltalirz/asetk","owner":"ltalirz","description":"Toolkit using the Atomistic Simulation Environment (ASE)","archived":false,"fork":false,"pushed_at":"2020-05-07T07:35:10.000Z","size":196,"stargazers_count":19,"open_issues_count":0,"forks_count":10,"subscribers_count":5,"default_branch":"master","last_synced_at":"2025-03-31T03:32:15.612Z","etag":null,"topics":["atomistic-simulations","cp2k","cube"],"latest_commit_sha":null,"homepage":"","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/ltalirz.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null}},"created_at":"2013-12-13T23:12:02.000Z","updated_at":"2024-10-29T18:28:04.000Z","dependencies_parsed_at":"2022-09-16T23:11:16.109Z","dependency_job_id":null,"html_url":"https://github.com/ltalirz/asetk","commit_stats":null,"previous_names":[],"tags_count":6,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ltalirz%2Fasetk","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ltalirz%2Fasetk/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ltalirz%2Fasetk/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ltalirz%2Fasetk/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/ltalirz","download_url":"https://codeload.github.com/ltalirz/asetk/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":252777386,"owners_count":21802593,"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":["atomistic-simulations","cp2k","cube"],"created_at":"2024-10-03T15:37:12.971Z","updated_at":"2025-05-06T22:23:09.473Z","avatar_url":"https://github.com/ltalirz.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"[![Build Status](https://travis-ci.org/ltalirz/asetk.svg?branch=master)](https://travis-ci.org/ltalirz/asetk)\n[![DOI](https://zenodo.org/badge/15176282.svg)](https://zenodo.org/badge/latestdoi/15176282)\n\nasetk\n=====\n\nToolkit for working with atomic and electronic structure data,\nbuilt on top of the Atomistic Simulation Environment (ASE) for\natomic structures.\n\nFormats supported:\n\n * CP2K: STM simulation, STS simulation, wave function extrapolation,\n   reading of energy levels from CP2K output, .MOLog and .pdos files\n * IGOR Pro: Reading and writing of .itx files\n * Quantum ESPRESSO: Reading of some aspects from data.xml,\n      convert intermediate format to .cube\n * Yambo: Reading of ndb.QP, yambo output and o.qp files\n * BerkeleyGW: Reading parts of eps0mat.h5\n * Gaussian Cube Format: Reading, writing, slicing, averaging, rolling, plotting\n\nSee the `scripts/` subdirectory for all stand-alone command line scripts\n(and run `\u003cscript\u003e.py -h` to find out what it does).\n\n\nInstallation instructions\n-------------------------\n\n```bash\ngit clone https://github.com/ltalirz/asetk\npip install -e asetk\n```\n\nLicense information\n-------------------\n\nThe toolkit is released under the MIT license.\nNote that ASE is released under the GNU Lesser General Public License (LGPL).\n\nIf your scientific publication has benefited from the use of asetk,\nplease consider an acknowledgement through the following citation\n\n*Talirz, L. et al. asetk v0.3.1 (2018). [![DOI](https://zenodo.org/badge/15176282.svg)](https://zenodo.org/badge/latestdoi/15176282)*\n\nContact information\n-------------------\n\nContact [leopold.talirz@gmail.com](mailto:leopold.talirz@gmail.com) for any\nquestions.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fltalirz%2Fasetk","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fltalirz%2Fasetk","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fltalirz%2Fasetk/lists"}