C installation

You can install gau2grid with conda or by installing from source.

Conda

You can update gau2grid using conda:

conda install gau2grid -c psi4

This installs the gau2grid library.

Install from Source

Gau2grid uses the CMake build system to compile and configure options. To begin, clone the repository:

git clone https://github.com/dgasmith/gau2grid.git
cd gau2grid

A basic CMake build can then be executed with:

cmake -H. -Bobjdir
cd objdir
make
make install

CMake Options

Gau2grid can be compiled with the following CMake options:

  • CMAKE_INSTALL_PREFIX - The path to install the library to (default, /usr/local)

  • CMAKE_INSTALL_LIBDIR - Directory to which libraries installed

  • MAX_AM - The maximum gaussian angular momentum to compile (default, 8)

  • CMAKE_BUILD_TYPE - Build type (Release or Debug) (default, Release)

  • ENABLE_XHOST - Enables processor-specific optimization (default, ON)

  • BUILD_FPIC - Libraries will be compiled with position independent code (default, ON)

  • BUILD_SHARED_LIBS - Build final library as shared, not static (default, ON)

  • ENABLE_GENERIC - Enables mostly static linking of system libraries for shared library (default, OFF)

CMake options should be prefixed with -D, for example:

cmake -H. -Bobjdir -DCMAKE_INSTALL_PREFIX=~/installs