Spglib is a C library for finding and handling crystal symmetries.
Spglib-1.7.4. is the stable release.
Spglib-1.8 is the latest release. This version is expected to be slightly faster and compact, and the code is cleaner to be the base of future development.
Version history is summarized in ChangeLog.
Unzip, configure, and make:
% tar xvfz spglib-1.7.4.tar.gz % cd spglib-1.7.4 % ./configure % make
Copy the libraries where you want using OpenMP. The libraries may
src/.libs if you don’t
Bottle neck of symmetry operation search may be eased using the OpenMP threading. In the case of gcc (> 4.2), set the following environment variables before running configure script:
% export LIBS='-lgomp' % export CFLAGS='-fopenmp'
Overhead of threading is relatively large when the number of atoms is small. Therefore the threading is activated when the number of atoms >= 1000.
A few examples are found in example <https://github.com/atztogo/spglib/tree/master/example>_ directory.
The ruby code
test directory reads a VASP
POSCAR formatted file and finds the space-group type. The
option refines a slightly distorted structure within tolerance
spacified with the
-s option. The
-o option gives the symmetry
operations of the input structure.
ruby symPoscar.rb POSCAR -s 0.1 -o -l
Some more options are shown with
ruby symPoscar.rb --help
The way to compile the ruby module is explained in test/README.
For questions, bug reports, and comments, please visit following mailing list:
Spglib project acknowledges Yusuke Seto for the Crystallographic database and Dimitar Pashov for the fortran interface.