Yambo 

Description

Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics. Yambo relies on the Kohn-Sham wavefunctions generated by two DFT public codes: abinit, and PWscf.

More information

- Homepage: http://www.yambo-code.org

Available Versions of Yambo

This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.

Usage Hints for Yambo

If you need support in using this software or example job scripts please click pc2-support@uni-paderborn.de.

Compiling a Custom Version of Yambo

In case you need a custom version of Yambo, e.g., with changes in the source code, you can compile it with the following instructions:

1. Setting the module environment and dependencies. You also need the include these in the jobscript when running the compiled yambo.

   module reset module load toolchain/foss/2023a module load chem/libxc/6.2.2-GCC-12.3.0 module load numlib/PETSc/3.20.3-foss-2023a module load numlib/SLEPc/3.20.1-foss-2023a module load math/ParMETIS/4.0.3-gompi-2023a module load data/netCDF/4.9.2-gompi-2023a module load data/netCDF-Fortran/4.6.1-gompi-2023a module load data/HDF5/1.14.0-gompi-2023a

2. Compiling devicexlib (mandatory since Yambo 5.3.0)

   mkdir prefix git clone https://gitlab.com/max-centre/components/devicexlib git checkout 0.8.6 CFLAGS="-march=native" ./configure --prefix=$(pwd)/../prefix make all -j 32 make install cd ..

3. Building Yambo

   wget https://github.com/yambo-code/yambo/archive/refs/tags/5.3.0.tar.gz tar -xf 5.3.0.tar.gz cd yambo-5.3.0/ ./configure --enable-msgs-comps CPPFLAGS="" FCFLAGS="$FCFLAGS -fallow-argument-mismatch" --enable-open-mp --enable-hdf5-par-io --enable-par-linalg --enable-slepc-linalg --with-blas-libs="flexiblas" --with-lapack-libs="flexiblas" --with-fft-libs=" -lfftw3" --with-fft-includedir="$EBROOTFFTW/include" --with-libxc-libs="-lxcf90 -lxcf03" --with-libxc-includedir="$EBROOTLIBXC/include" --with-petsc-libs="-lpetsc" --with-slepc-libs="-lslepc" --with-hdf5-path="$EBROOTHDF5" --with-netcdf-path="$EBROOTNETCDF" --with-netcdff-path="$EBROOTNETCDFMINFORTRAN" --with-scalapack-libs="-lscalapack" --with-blacs-libs="-lscalapack" --with-petsc-includedir="$EBROOTPETSC/include" --with-slepc-includedir="$EBROOTSLEPC/include" --enable-iotk=yes --prefix=$(pwd)/../prefix --with-devxlib-path=$(pwd)/../prefix make all -j 32 make install cd ..

4. Running Yambo: Yambo binaries are now in prefix/bin. Please don't forget the modules from step 1 in the jobscript.