CellCutoff is a library for periodic boundary conditions and real-space cutoff calculations.

Dependencies

• C++11 compiler (tested: GNU and Intel)
• Python, >=2.7.x, <3.x
• Numpy, >1.9
• Cython, >= 0.24.1

Runtime environment configuration

The instructions below explain how to install everything in ${HOME}/.local, such that you do not need root permissions to install all the software. To make this work, some environment variables must be set, e.g. in your ~/.bashrc.

export PATH=${HOME}/.local/bin:${PATH}
export LD_LIBRARY_PATH=${HOME}/.local/lib:${HOME}/.local/lib64:${LD_LIBRARY_PATH}

Installation of cellcutoff

Build (for installation in home directory):

mkdir build
cd build
cmake .. -DCMAKE_BUILD_TYPE=release -DCMAKE_INSTALL_PREFIX=${HOME}/.local
make

Testing (in the build directory):

make check

Install:

make install

Installation of python-cellcutoff

In-place build and test

cd python-cellcutoff
./setup.py build_ext -i -L${LD_LIBRARY_PATH}
nosetests -v

Build and install (into home directory):

./setup.py build_ext -L${LD_LIBRARY_PATH}
./setup.py install --user