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INSTALL.rst

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configure.py/Makefile

For example: python configure.py platforms/platform.Linux.GNU.json

CMake on daint.cscs.ch

Install libxc, GSL, spglib, magma via easybuild.

  1. load modules
module load git
module load daint-gpu
module load EasyBuild-custom/cscs
module swap PrgEnv-cray PrgEnv-intel
module unload cray-libsci
module load cray-hdf5
module load cudatoolkit
module load CMake/3.8.1
module load libxc
module load GSL/2.4-CrayIntel-17.08
module load spglib/1.10.3-CrayIntel-17.08
module load magma/2.3.0-CrayIntel-17.08-cuda-8.0
module load intel
module load gcc
  1. run cmake
git clone https://github.com/electronic-structure/SIRIUS.git -b develop code
mkdir -p build
cd build
cmake -DCMAKE_INSTALL_PREFIX=${HOME}/local/sirius \
      -DUSE_MKL=On \
      -DUSE_ELPA=Off \
      -DCREATE_PYTHON_MODULE=Off \
      -DUSE_MAGMA=On \
      -DUSE_CUDA=On \
      ../code

make ${MAKEFLAGS} install