Metadata-Version: 2.1
Name: cif2cell
Version: 2.0.0a3
Summary: Construct a unit cell from CIF data
Home-page: http://cif2cell.sourceforge.net/
Author: Torbjorn Bjorkman
Author-email: torbjornb@gmail.com
License: GNU General Public License version 3
Description: [![Build Status](https://github.com/torbjornbjorkman/cif2cell/workflows/ci/badge.svg)](https://github.com/torbjornbjorkman/cif2cell/actions)
        
        A tool to generate the geometrical setup for various electronic
        structure codes from a CIF (Crystallographic Information
        Framework) file. The code will generate the crystal structure for
        the primitive cell or the conventional cell.
        
        ## CURRENTLY SUPPORTS
        
        |code           | alloy support |   output files|
        |---------------|---------|-----------------------------------|
        |ASE            |   no    | positions.py|
        |ATAT           |  yes    | [compoundname].in|
        |VASP           |  VCA    | POSCAR|
        |ABINIT         |   no    | [compoundname].in|
        |Siesta         |   no    | [compoundname].fdf|
        |CPMD           |   no    | [compoundname].inp|
        |CASTEP         |  VCA    | [compoundname].cell|
        |Crystal09      |   no    | [compoundname].d12|
        |quantum espresso|  no    | [compoundname].in|
        |FHI-aims       |   no    | geometry.in|
        |RSPt           |   no    | symt.inp|
        |Fleur          |   no    | inp_[compoundname]|
        |hutsepot       |   no    | [compoundname].sys|
        |cellgen        |   no    | cellgen.inp|
        |elk            |   no    | GEOMETRY.OUT|
        |exciting       |   no    | input.xml|
        |spacegroup     |   no    | spacegroup.in|
        |ncol           |   no    | [spacegroupname/compoundname].dat|
        |               |         | for bstr.|
        |emto           |   yes   | [spacegroupname/compoundname].dat|
        |               |         | for kstr, bmdl, shape, kgrn and kfcd|
        |               |         | in separate directories.|
        |spr-kkr        |   yes   | [compoundname].sys|
        |xyz            |   no    | [compoundname].xyz|
        
        
        ## CONTENTS
        
        The repository includes:
        
        * This README file.
        * The file LICENSE with the GPLv3 license.
        * The python files cif2cell, uctools.py and spacegroupdata.py
        * Installation files, setup.py and MANIFEST.
        * A manual.
        * The directory cifs/ containing a set of example CIF files
          as well as the crystal structures of the full periodic table
          from COD, the Crystallography Open Database <http://www.crystallography.net>
          and also a few from ICSD (with permission).
        
        
        ## INSTALLATION INSTRUCTIONS
        
        ### Prerequisites
        
        The program requires Python 2.4 or higher and the PyCIFRW python package (which
        will be installed automatically if not present).
        Note however that the output may be slightly different (but formally
        equivalent) with Python 2.4 than with later Python versions.
        
        
        ```
        pip install cif2cell
        ```
        
        The installation will also create a directory $PREFIX/lib/cif2cell
        that contains the manual and sample cif files.
        
        
        ## DOCUMENTATION
        
        The setup will install the manual, cif2cell.pdf, into the
        $PREFIX/lib/cif2cell/docs directory.
        
        
        ## RUNNING
        
        Run `cif2cell -h` to get a listing of the different options.
        Example:
        
        ```
        cif2cell Ni20Mn3P6.cif -p vasp --vasp-cartesian-positions
        ```
        
        will generate a POSCAR file for VASP with the positions in cartesian format.
        
        
        ## LICENSE INFORMATION
        
        cif2cell is free software: you can redistribute it and/or modify
        it under the terms of the GNU General Public License as published by
        the Free Software Foundation, either version 3 of the License, or
        (at your option) any later version.
        
        cif2cell is distributed in the hope that it will be useful,
        but WITHOUT ANY WARRANTY; without even the implied warranty of
        MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
        GNU General Public License for more details.
        
        You should have received a copy of the GNU General Public License
        along with cif2cell.  If not, see <http://www.gnu.org/licenses/>.
        
        ## HOW TO CITE
        
        Please use the following citation information:
        
        Torbjorn Bjorkman, "CIF2Cell: Generating geometries for electronic structure programs",
        Computer Physics Communications 182, 1183-1186 (2011)
        doi: [10.1016/j.cpc.2011.01.013](https://doi.org/10.1016/j.cpc.2011.01.013)
        
        My name is rendered in ascii above, bonus points for getting umlauts over both of the o's.
        See also below for a BibTeX entry for use with LaTeX, which should be readable
        for most scientific reference handling software.
        
        ```
        @article{cif2cell,
        title = "CIF2Cell: Generating geometries for electronic structure programs",
        journal = "Computer Physics Communications",
        volume = "182",
        number = "5",
        pages = "1183 - 1186",
        year = "2011",
        issn = "0010-4655",
        doi = "10.1016/j.cpc.2011.01.013",
        url = "http://www.sciencedirect.com/science/article/pii/S0010465511000336",
        author = "Torbj\"orn Bj\"orkman"
        }
        ```
        
        
        
        
        Happy computing!
        
        Torbjorn Bjorkman
        https://orcid.org/0000-0002-1154-9846
        
Platform: UNKNOWN
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Topic :: Scientific/Engineering
Requires-Python: >=3.6
Description-Content-Type: text/markdown
Provides-Extra: tests
