Latest version of cif2cell

is developed on another repo.

Python 3 Support

• Original version of cif2cell is modified for compatibility with Python 3 by @kmu.
• Also tested for Python 2.7.
• Keep in your mind that the original version began to support Python 3. Latest version is developed on another repo.
• Let's cite Computer Physics Communications, Volume 182, Issue 5, p. 1183-1186..

INSTALLATION

pip install git+ssh://git@github.com/kmu/cif2cell.git

Original README

Copyright 2010, Torbjorn Bjorkman

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	support	output files
ASE	no	positions.py
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 distribution 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).
• The file PyCifRW-3.3.tar.gz, containing the PyCifRW package needed for parsing CIF files.

INSTALLATION INSTRUCTIONS

Prerequisites: The program requires Python 2.4 or higher and the PyCIFRW python package (which will be installed automatically if not present, see below for manual installation instructions). Note however that the output may be slightly different (but formally equivalent) with Python 2.4 than with later versions.

To install the program in your systems standard location, simply type:

python setup.py install

To choose a different location, add --prefix=where/you/want/it to the above line. For help and more options type

python setup.py --help

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/.

Happy computing!

Torbjorn Bjorkman COMP, Aaalto University School ofScience and Technology, Department of Applied Physics, Espoo, Finland torbjorn@cc.hut.fi