cif2cell-lammps

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cif2cell-lammps

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## LAMMPS Support
I have added support for LAMMPS .data files with orthogonal and triclinic boxes. To convert a CIF-file to LAMMPS data file, simply run (in this directory)
```
./cif2cell /path/to/file.cif --no-reduce -p lammps -o cif_file.data
```

## CIF2CELL

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 |
| VASP             | VCA           | POSCAR |
| ABINIT           |  no           | [compoundname].in |
| Siesta           |  no           | [compoundname].fdf |
| CPMD             |  no           | [compoundname].inp |
| CASTEP           | VCA           | [compoundname].cell |
| Crystal09        |  no           | [compoundname].d12 |
| DFTB+            |  no           | [compoundname].gen |
| 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

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