{"id":15662197,"url":"https://github.com/danmichaelo/cif2vasp","last_synced_at":"2025-09-08T08:41:22.241Z","repository":{"id":1454904,"uuid":"1688865","full_name":"danmichaelo/cif2vasp","owner":"danmichaelo","description":"Converts (most) CIF files to VASP's POSCAR format","archived":false,"fork":false,"pushed_at":"2011-05-27T21:52:26.000Z","size":104,"stargazers_count":21,"open_issues_count":1,"forks_count":15,"subscribers_count":2,"default_branch":"master","last_synced_at":"2025-08-31T22:59:57.447Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":"","language":"Python","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/danmichaelo.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}},"created_at":"2011-05-01T19:44:50.000Z","updated_at":"2025-04-07T08:42:55.000Z","dependencies_parsed_at":"2022-07-09T11:00:23.036Z","dependency_job_id":null,"html_url":"https://github.com/danmichaelo/cif2vasp","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/danmichaelo/cif2vasp","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/danmichaelo%2Fcif2vasp","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/danmichaelo%2Fcif2vasp/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/danmichaelo%2Fcif2vasp/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/danmichaelo%2Fcif2vasp/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/danmichaelo","download_url":"https://codeload.github.com/danmichaelo/cif2vasp/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/danmichaelo%2Fcif2vasp/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":274159065,"owners_count":25232631,"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","status":"online","status_checked_at":"2025-09-08T02:00:09.813Z","response_time":121,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":true,"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":"2024-10-03T13:30:39.134Z","updated_at":"2025-09-08T08:41:22.205Z","avatar_url":"https://github.com/danmichaelo.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# cif2vasp\n\nThis script converts a file from the CIF format to VASP's POSCAR format.\nIt does not support fractional occupancies. There may also be other \nlimitations not yet discovered.\n\n## Usage\n  \n    $ cif2vasp [-v] [-f] [-e gulp|ase|cctbx] filename.cif\n\n## Backends\n\nThe first version of this script was inspired by the procedure found at\nhttp://encina.northwestern.edu/index.php/Cif_to_VASP, but \nI added a better CIF parsing routine using the PyCifRW library.\nWhile this version of the script (to be referred to as the GULP backend) \nstill works great, it has very many dependencies.\nIn order to simplify things, I first looked into CCTBX, and later ASE,\nboth powerful Python packages, with ASE being the simplest one to install\nand use.\n\n### ASE\n\nThe excellent ASE package, available from https://wiki.fysik.dtu.dk/ase/,\nalmost eliminates the need for this script, since converting a file actually is done with just three lines of code:\n\n    from ase import io\n    atoms = io.read(jobname+'.cif')\n    atoms.write('POSCAR', format = 'vasp')\n\nUsing other backends is recommended if you run into problems with ASE's \nCIF parsing, or want direct coordinates directly (ASE writes cartesian).\n\n### GULP \n\nThis backend will give slightly more feedback during the conversion, and\nwill provide a warning if fractional occupancies are found, but the \nnumerical noise is about 1e-10, compared to 1e-16 for ASE because of the\nintermediate XYZ file with only 10 digits.\nThe GULP process will write direct coordinates.\n\nRequirements:\n\n *  GULP: \n    https://www.ivec.org/gulp/\n    (tested with version 3.4.9, other versions may work as well)\n\n *  AFLOW (aconvasp): \n    http://nietzsche.mems.duke.edu/aflow.html\n    (tested with version 30060, other versions may work as well)\n\n *  PyCifRW 3.3 \n    http://pycifrw.berlios.de/ \n    (older versions are not likely to work):\n\nProcess:\n\n 1.  `prepareGulpInput`: Read CIF file using the PyCifRW library and write GULP in file. \n 3.  `runGulp`: Run GULP to generate all unit cell coordinates based on the spacegroup symmetry operations.\n 4.  `runConvasp`: Write XYZ file from GULP out file, then use ACONVASP to convert the cartesian coordinates \n      in the XYZ file into fractional coordinates.\n\nI also experimented with ATAT (ezvasp) from http://www.its.caltech.edu/~avdw/atat/ .\nYou may try modifying the script to run `cif2vaspUsingGULP(jobname, ezvasp = True)`\n\n### CCTBX\n\nI looked into using the Computational Crystallography Toolbox (CCTBX), \nwhich is a powerful Python package available from http://cctbx.sourceforge.net.\nI did however run into some problems getting CCTBX to play nicely with my current Python \ninstallation. The CCTBX support is therefore experimental.\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdanmichaelo%2Fcif2vasp","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fdanmichaelo%2Fcif2vasp","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdanmichaelo%2Fcif2vasp/lists"}