Refer to the Gudrun Manual for more details.
Pre-packaged binaries are avaliable in the GitHub Releases Page, however if you would like to build the binaries yourself you can follow these steps:
Install prerequisites:
sudo apt-get update -q
sudo apt-get install ninja-build gfortran
Download HDF5:
wget https://github.com/disorderedmaterials/HDF5/releases/download/hdf5-1_10_7/hdf5-1_10_7-linux.zip
unzip hdf5-1_10_7-linux.zip
Build:
HDF5_DIR="$(pwd)/hdf5-1_10_7"
mkdir build
cd build
cmake ../ -G Ninja -DLOCAL_STATIC_HDF5:bool=true -DHDF5_DIR:path=${HDF5_DIR} -DCMAKE_Fortran_FLAGS:string="-cpp"
ninja
ninja install
Binaries should now be avaliable in the Gudrun/bin directory
Install prerequisites:
yum install -y hdf5-devel cmake3
Optional: copy needed hdf5 library if not automatically found
cp /usr/lib64/gfortran/modules/hdf5.mod src/neutron/libGudrunN/
Create compilation directory
mkdir Gudrun/build
cd Gudrun/build
Build:
cmake3 ../ -DBUILD_SZIP:bool=true -DCMAKE_INSTALL_PREFIX:path=`pwd`/..
make install
Binaries should now be avaliable in the Gudrun/bin directory
Install prerequisites:
brew update-reset
brew install ninja hdf5 zlib
Build:
If you are building on Apple Silicon, add an additional flag to the cmake command: -DBUILD_HDF=false.
mkdir build
cd build
cmake ../ -G Ninja -DCMAKE_Fortran_COMPILER:string="gfortran-11" -DBUILD_SZIP:bool=true -DCMAKE_Fortran_FLAGS:string="-cpp"
ninja
ninja install
After installing the OSX binaries, the following commands must be run to use Gudrun:
cd Gudrun/bin
chmod +x gudrun_dcs purge_det tophatsub calc_corrsx_in_out
xattr -rd com.apple.quarantine gudrun_dcs purge_det tophatsub calc_corrsx_in_out