How to install spglib C-API¶

Download¶

The source code is downloaded at https://github.com/atztogo/spglib/releases . But minor updates are not included in this package. If you want the latest version, you can git-clone the spglib repository:

% git clone https://github.com/atztogo/spglib.git

Install¶

Compiling using cmake¶

After expanding source code, go into the source code directory:
```
% tar xvfz spglib-1.9.8.tar.gz
% cd spglib-1.9.8
```
The current directory is PROJECT_SOURCE_DIR.

Create a directory for the build:

% mkdir _build; cd _build
% cmake ..
% make
% make install

The libraries are installed at PROJECT_SOURCE_DIR/lib and the header file is installed at PROJECT_SOURCE_DIR/include.

Compiling using configure script¶

The configure script is prepared using autotools and libtool as follows:

% aclocal
% autoheader
% libtoolize # or glibtoolize with macport etc
% touch INSTALL NEWS README AUTHORS
% automake -acf
% autoconf

Run configure script:

% tar xvfz spglib-1.9.8.tar.gz
% cd spglib-1.9.8
% ./configure --prefix=INSTALLATION_LOCATION
% make
% make install

The libraries are installed at INSTALLATION_LOCATION/lib or found in src/.libs if you don’t run make install.

OpenMP¶

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.

Usage¶

Include spglib.h
Link libsymspg.a or libsymspg.so
A compilation example is shown in example/README.

Example¶

A few examples are found in example directory.