is developed on another repo.
- 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..
pip install git+ssh://git@github.com/kmu/cif2cell.git
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.
| 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 |
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.
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.
The setup will install the manual, cif2cell.pdf, into the $PREFIX/lib/cif2cell/docs directory.
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.
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