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Description:
cif2cell 2.1.0
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
crymol (gnxas)
no
[compoundname]_cry.in
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
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
License
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
Files:
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