View source for Compile the libraries in Lumen independently

In general Yambo requires a series of libraries: '''HDF5''', '''NetCDF-c''', '''NetCDF-f''', '''fft''', '''lapack''', '''blas''', '''iotk''', '''libxc'''<br>
plus a series of optional libreries: '''slepc''', '''petsc''', '''scalapack''', '''elpa''', '''chase'''.

Some of this libraries are included in the Yambo package, while other are downloaded from the internet. <br>
In general Yambo configure and compile all these libraries. However on some particular computer, configure/compilation of a specific library can fail. <br>
Here we will show you how to compile and install some of them and the use with Yambo.

= Compile libraries =
If you configured Yambo and the compilation is stuck at some library you can find the tar.gz file of the libraries in:
 lib/archive/

Indeed, even before running the yambo configure, you can just do
 make download
and the code will download all possibly needed libraries
 $ls lib/archive/
 chase-1.7.0.tar.gz       fftqe.tar.gz          hdf5-1.14.6.tar.gz     libxc-6.2.2.tar.gz     netcdf-fortran-4.6.2.tar.gz  scalapack-2.2.2.tar.gz
 devicexlib-0.9.0.tar.gz  fftw-3.3.10.tar.gz    iotk-y1.2.2.tar.gz     magma-2.8.0.tar.gz     slepc-3.24.3.tar.gz
 elpa-2025.06.002.tar.gz  lapack-3.12.0.tar.gz  petsc-3.24.1.tar.gz    yaml-0.2.2.tar.gz
 etsf_io-1.0.4.tar.gz     Ldiago-0.5.1.tar.gz   netcdf-c-4.9.3.tar.gz  petsc-3.24.5.tar.gz


The file  <span style="color:blue">package.list</span> contains the libraries list and the link to download them.<br>
Now we will show some example of external compilation of these libraries using intel fortran. <br>
First of all create a folder where you want install them, and copy there your libs: 
 $mkdir -p /home/pippo/mylib
 $mv lib/archive/*.tar.gz /home/pippo/mylib/
 $cd /home/pippo/mylib

== HDF5 ==
We start from '''hdf5''', unpack the library and then configure it with the command:
 tar -xzf hdf5-1.14.6.tar.gz
 cd hdf5-1.14.6/
 ./configure FC=mpif90 CC=mpicc CXX=mpicc --enable-fortran --enable-build-mode=production --enable-parallel --prefix=/home/pippo/mylib/
 make 
 make install
 cd ..

== NETCDF-c ==
then the '''netcdf-c''' that requires the previous compiled HDF5:
 
 tar -xzf netcdf-c-4.9.3.tar.gz
 cd netcdf-c-4.9.3/
  export LD_LIBRARY_PATH="/home/pippo/mylib/lib:$LD_LIBRARY_PATH"
 ./configure FC=ifort CC=icc CXX=icc --prefix=/home/pippo/mylib/ LIBS="-L/home/pippo/mylib/lib" CFLAGS="-O2 -I/home/pippo/mylib/include/" 
 make 
 make install
 cd ..

== NETCDF-fortran ==
then the '''netcdf-f''' that requires the netcdf-c to be configured and compiled:
  
 tar -xzf netcdf-fortran-4.6.2.tar.gz
 cd netcdf-fortran-4.6.2
 ./configure FC=ifort F77=ifort CC=icc CXX=icc --prefix=/home/pippo/mylib/ LIBS="-L/home/pippo/mylib/lib" CFLAGS="-O2 -I/home/pippo/mylib/" 
 make 
 make install
 cd ..
In a similar way you can configure the other libraries. In this way you can solve problems in each library individually.

== Petsc ==


=== nvfortran (GPU support) ===
'''Warning: compiling petsc with GPU support works only up to version 3.22.2'''. <br>
Also, if you have a too recent nvfortran compiler (like 25.11), 3.22.2 will not compile. See here for more info: <br>
See here for more info: https://gitlab.com/petsc/petsc/-/work_items/1879

 module load nvhpc/nvhpc-hpcx-cuda13/25.11
 
 LIBS_PATH=/data/pippo/local-libs/default/nvfortran/mpifort/lib/
 
 python3 ./configure \
    CC=mpicc \
    CXX=mpicxx \
    FC=mpifort \
    MPICXX=mpicxx \
    --PETSC_ARCH=single_complex \
    --prefix=nvfortran25.11_cuda13.0/single_complex_new \
    --with-blaslapack-lib="$LIBS_PATH/liblapack.so $LIBS_PATH/libblas.so" \
    --with-cuda=1 \
    --with-cuda-arch=120 \
    --with-debugging=no \
    --with-precision=single \
    --with-scalar-type=complex \
    --with-shared-libraries=1 \
    --with-ssl=0

== Slepc ==

=== nvfortran (GPU support) ===
'''See warning on petsc compilation'''. <br>

 module load nvhpc/nvhpc-hpcx-cuda13/25.11
 export PETSC_DIR=/data/pippo/local-libs/petsc-git/nvfortran25.11_cuda13.0/single_complex
 python3 ./configure --prefix=/data/pippo/local-libs/slepc-git/nvfortran25.11_cuda13.0/single_complex
 export SLEPC_DIR=/data/pippo/local-libs/slepc-git
 make
 make install

== Scalapack ==
TODO

== ELPA ==
TODO

== Chase ==
=== gfortran ===
 cmake \
 	-DCMAKE_CXX_COMPILER=mpicxx \
 	-DCMAKE_C_COMPILER=mpicc   \
 	-DCMAKE_Fortran_COMPILER=mpif90 \
 	-DCMAKE_BUILD_TYPE=RelWithDebInfo \
 	-DMPI_C_COMPILER=mpicc \
 	-DMPI_CXX_COMPILER=mpicxx \
 	-DMPI_Fortran_COMPILER=mpif90 \
 	-DBLAS_VERBOSE=ON \
 	-DSCALAPACK_LIBDIR=/usr/lib/x86_64-linux-gnu/ -DSCALAPACK_VERBOSE=ON \
 	-DBUILD_WITH_EXAMPLES=ON \
 	-DCMAKE_INSTALL_PREFIX=/data/pippo/local-libs/ChASE-github/gfortran_system/install \

=== nvfortran ===
 module load nvhpc/nvhpc-hpcx-cuda13/25.11
 cmake \
 	-DCMAKE_CXX_COMPILER=nvc++ \
 	-DCMAKE_C_COMPILER=nvc   \
 	-DCMAKE_Fortran_COMPILER=nvfortran \
 	-DCMAKE_BUILD_TYPE=RelWithDebInfo \
  	-DCMAKE_CXX_STANDARD_REQUIRED=ON \
 	-DCMAKE_CXX_STANDARD=17 \
 	-DCMAKE_CUDA_ARCHITECTURES=120 \
 	-DMPI_C_COMPILER=mpicc \
 	-DMPI_CXX_COMPILER=mpicxx \
 	-DMPI_Fortran_COMPILER=mpifort \
 	-DSCALAPACK_DIR=/opt/nvidia/hpc_sdk/Linux_x86_64/2025/comm_libs/13.0/hpcx/hpcx-2.25.1/ompi/lib -DSCALAPACK_VERBOSE=ON \
 	-DCMAKE_INSTALL_PREFIX=/data/pippo/local-libs/ChASE-github/nvfortran25.11_cuda13.0_cudaf/install \

= Final build =
Then you can link them in Yambo with the command:

 ./configure \
   --with-hdf5-path=/home/pippo/mylib \
   --with-netcdf-path=/home/pippo/mylib \
   --with-netcdff-path=/home/pippo/mylib \