{ "info": { "author": "Torbjorn Bjorkman", "author_email": "torbjornb@gmail.com", "bugtrack_url": null, "classifiers": [], "description": "[![Build Status](https://travis-ci.com/torbjornbjorkman/cif2cell.svg?branch=master)](https://travis-ci.com/torbjornbjorkman/cif2cell)\n\nA tool to generate the geometrical setup for various electronic\nstructure codes from a CIF (Crystallographic Information\nFramework) file. The code will generate the crystal structure for\nthe primitive cell or the conventional cell.\n\n## CURRENTLY SUPPORTS\n\n|code | alloy support | output files|\n|---------------|---------|-----------------------------------|\n|ASE | no | positions.py|\n|ATAT | yes | [compoundname].in|\n|VASP | VCA | POSCAR|\n|ABINIT | no | [compoundname].in|\n|Siesta | no | [compoundname].fdf|\n|CPMD | no | [compoundname].inp|\n|CASTEP | VCA | [compoundname].cell|\n|Crystal09 | no | [compoundname].d12|\n|quantum espresso| no | [compoundname].in|\n|FHI-aims | no | geometry.in|\n|RSPt | no | symt.inp|\n|Fleur | no | inp_[compoundname]|\n|hutsepot | no | [compoundname].sys|\n|cellgen | no | cellgen.inp|\n|elk | no | GEOMETRY.OUT|\n|exciting | no | input.xml|\n|spacegroup | no | spacegroup.in|\n|ncol | no | [spacegroupname/compoundname].dat|\n| | | for bstr.|\n|emto | yes | [spacegroupname/compoundname].dat|\n| | | for kstr, bmdl, shape, kgrn and kfcd|\n| | | in separate directories.|\n|spr-kkr | yes | [compoundname].sys|\n|xyz | no | [compoundname].xyz|\n\n\n## CONTENTS\n\nThe repository includes:\n\n* This README file.\n* The file LICENSE with the GPLv3 license.\n* The python files cif2cell, uctools.py and spacegroupdata.py\n* Installation files, setup.py and MANIFEST.\n* A manual.\n* The directory cifs/ containing a set of example CIF files\n as well as the crystal structures of the full periodic table\n from COD, the Crystallography Open Database \n and also a few from ICSD (with permission).\n\n\n## INSTALLATION INSTRUCTIONS\n\n### Prerequisites\n\nThe program requires Python 2.4 or higher and the PyCIFRW python package (which\nwill be installed automatically if not present).\nNote however that the output may be slightly different (but formally\nequivalent) with Python 2.4 than with later Python versions.\n\n\n```\npip install cif2cell\n```\n\nThe installation will also create a directory $PREFIX/lib/cif2cell\nthat contains the manual and sample cif files.\n\n\n## DOCUMENTATION\n\nThe setup will install the manual, cif2cell.pdf, into the\n$PREFIX/lib/cif2cell/docs directory.\n\n\n## RUNNING\n\nRun `cif2cell -h` to get a listing of the different options.\nExample:\n\n```\ncif2cell Ni20Mn3P6.cif -p vasp --vasp-cartesian-positions\n```\n\nwill generate a POSCAR file for VASP with the positions in cartesian format.\n\n\n## LICENSE INFORMATION\n\ncif2cell is free software: you can redistribute it and/or modify\nit under the terms of the GNU General Public License as published by\nthe Free Software Foundation, either version 3 of the License, or\n(at your option) any later version.\n\ncif2cell is distributed in the hope that it will be useful,\nbut WITHOUT ANY WARRANTY; without even the implied warranty of\nMERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the\nGNU General Public License for more details.\n\nYou should have received a copy of the GNU General Public License\nalong with cif2cell. If not, see .\n\n## HOW TO CITE\n\nPlease use the following citation information:\n\nTorbjorn Bjorkman, \"CIF2Cell: Generating geometries for electronic structure programs\",\nComputer Physics Communications 182, 1183-1186 (2011)\ndoi: 10.1016/j.cpc.2011.01.013\n\nMy name is rendered in ascii above, bonus points for getting umlauts over both of the o's.\nSee also below for a BibTeX entry for use with LaTeX, which should be readable\nfor most scientific reference handling software.\n\n```\n@article{cif2cell,\ntitle = \"CIF2Cell: Generating geometries for electronic structure programs\",\njournal = \"Computer Physics Communications\",\nvolume = \"182\",\nnumber = \"5\",\npages = \"1183 - 1186\",\nyear = \"2011\",\nissn = \"0010-4655\",\ndoi = \"10.1016/j.cpc.2011.01.013\",\nurl = \"http://www.sciencedirect.com/science/article/pii/S0010465511000336\",\nauthor = \"Torbj\\\"orn Bj\\\"orkman\"\n}\n```\n\n\n\n\nHappy computing!\n\nTorbjorn Bjorkman\nhttps://orcid.org/0000-0002-1154-9846\n\n\n", "description_content_type": "text/markdown", "docs_url": null, "download_url": "", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "http://cif2cell.sourceforge.net/", "keywords": "", "license": "GNU General Public License version 3", "maintainer": "", "maintainer_email": "", "name": "cif2cell", "package_url": "https://pypi.org/project/cif2cell/", "platform": "", "project_url": "https://pypi.org/project/cif2cell/", "project_urls": { "Homepage": "http://cif2cell.sourceforge.net/" }, "release_url": "https://pypi.org/project/cif2cell/2.0.0a1/", "requires_dist": [ "six", "PyCifRW (<4.3) ; python_version < \"3\"", "PyCifRW (==4.4) ; python_version >= \"3\"", "pytest ; extra == 'tests'" ], "requires_python": "", "summary": "Construct a unit cell from CIF data", "version": "2.0.0a1" }, "last_serial": 5940955, "releases": { "2.0.0a1": [ { "comment_text": "", "digests": { "md5": "52b024cc1a75feaaae0f072693b4362d", "sha256": "1527a2b701e58f6d35004243ac8270c713daab9e3d6b40cc3145f0c088ef92a6" }, "downloads": -1, "filename": "cif2cell-2.0.0a1-py2.py3-none-any.whl", "has_sig": false, "md5_digest": "52b024cc1a75feaaae0f072693b4362d", "packagetype": "bdist_wheel", "python_version": "py2.py3", "requires_python": null, "size": 2052932, "upload_time": "2019-10-07T18:04:46", "url": "https://files.pythonhosted.org/packages/89/ac/e7437e487285605bb35b7a4ea998030b6ee8801db3ee9df3fa00fa886dfc/cif2cell-2.0.0a1-py2.py3-none-any.whl" }, { "comment_text": "", "digests": { "md5": "77099d4f3aa4583564af8c6bd3ffe63e", "sha256": "7c0e4084afff9b00c4de10d240610ace4289138238408018f619ad19fe82cf56" }, "downloads": -1, "filename": "cif2cell-2.0.0a1.tar.gz", "has_sig": false, "md5_digest": "77099d4f3aa4583564af8c6bd3ffe63e", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 1934366, "upload_time": "2019-10-07T18:04:50", "url": "https://files.pythonhosted.org/packages/66/26/d1bd4f5af12adce87ea1a72bf54ec376f2a3cea3e89f1b433b9e3fe5eb8f/cif2cell-2.0.0a1.tar.gz" } ] }, "urls": [ { "comment_text": "", "digests": { "md5": "52b024cc1a75feaaae0f072693b4362d", "sha256": "1527a2b701e58f6d35004243ac8270c713daab9e3d6b40cc3145f0c088ef92a6" }, "downloads": -1, "filename": "cif2cell-2.0.0a1-py2.py3-none-any.whl", "has_sig": false, "md5_digest": "52b024cc1a75feaaae0f072693b4362d", "packagetype": "bdist_wheel", "python_version": "py2.py3", "requires_python": null, "size": 2052932, "upload_time": "2019-10-07T18:04:46", "url": "https://files.pythonhosted.org/packages/89/ac/e7437e487285605bb35b7a4ea998030b6ee8801db3ee9df3fa00fa886dfc/cif2cell-2.0.0a1-py2.py3-none-any.whl" }, { "comment_text": "", "digests": { "md5": "77099d4f3aa4583564af8c6bd3ffe63e", "sha256": "7c0e4084afff9b00c4de10d240610ace4289138238408018f619ad19fe82cf56" }, "downloads": -1, "filename": "cif2cell-2.0.0a1.tar.gz", "has_sig": false, "md5_digest": "77099d4f3aa4583564af8c6bd3ffe63e", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 1934366, "upload_time": "2019-10-07T18:04:50", "url": "https://files.pythonhosted.org/packages/66/26/d1bd4f5af12adce87ea1a72bf54ec376f2a3cea3e89f1b433b9e3fe5eb8f/cif2cell-2.0.0a1.tar.gz" } ] }