Skip to main content

Construct a unit cell from CIF data

Project description

Build Status

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

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

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Files for cif2cell, version 2.0.0a1
Filename, size File type Python version Upload date Hashes
Filename, size cif2cell-2.0.0a1-py2.py3-none-any.whl (2.1 MB) File type Wheel Python version py2.py3 Upload date Hashes View
Filename, size cif2cell-2.0.0a1.tar.gz (1.9 MB) File type Source Python version None Upload date Hashes View

Supported by

Pingdom Pingdom Monitoring Google Google Object Storage and Download Analytics Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN DigiCert DigiCert EV certificate StatusPage StatusPage Status page