Compile the libraries in Yambo independently: Difference between revisions
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The file <span style="color:blue">package.list</span> contains the libraries list and the link to download them.<br> | 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> | 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, in our case: /home/pippo/mylib | First of all create a folder where you want install them, in our case: <span style="color:green">/home/pippo/mylib</span> | ||
We start from '''hdf5''', unpack the library and then configure it with the command: | We start from '''hdf5''', unpack the library and then configure it with the command: | ||
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then the '''netcdf-c''' that requires the previous compiled HDF5: | then the '''netcdf-c''' that requires the previous compiled HDF5: | ||
export LD_LIBRARY_PATH="/home/ | export LD_LIBRARY_PATH="/home/pippo/mylib/lib:$LD_LIBRARY_PATH" | ||
./configure FC=ifort CC=icc CXX=icc --prefix=/home/pippo/mylib/ LIBS="-L/home/pippo/mylib/lib" CFLAGS="-O2 -I/home/pippo/mylib/include/" | ./configure FC=ifort CC=icc CXX=icc --prefix=/home/pippo/mylib/ LIBS="-L/home/pippo/mylib/lib" CFLAGS="-O2 -I/home/pippo/mylib/include/" | ||
make | make | ||
Revision as of 22:54, 1 February 2022
In general Yambo requires a series of libraries: HDF5, NetCDF-c, NetCDF-f, fft, lapack, blacs, iotk, libxc
plus a series of optional libreries: yaml, slepc, petsc, blacs, scalapack, futile.
Some of this libraries are included in the Yambo package, while other are downloaded from the internet.
In general Yambo configure and compile all these libraries. However on some particular computer, configure/compilation
of a specific library can fail.
Here we will show you how to compile and install some of them and the use with Yambo.
If you configured Yambo and the compilation is stuck at some library you can find the tar.gz file of the libraries in:
lib/archive/
for example:
fftw-3.3.6-pl1.tar.gz iotk-y1.2.2.tar.gz Makefile netcdf-c-4.7.4.tar.gz package.list hdf5-1.12.0.tar.gz libxc-5.1.5.tar.gz Makefile.loc netcdf-fortran-4.5.3.tar.gz
The file package.list contains the libraries list and the link to download them.
Now we will show some example of external compilation of these libraries using intel fortran.
First of all create a folder where you want install them, in our case: /home/pippo/mylib
We start from hdf5, unpack the library and then configure it with the command:
cd hdf5-1.12.0/ ./configure FC=mpif90 CC=mpicc CXX=mpicc --enable-fortran --enable-build-mode=production --enable-parallel --prefix=/home/ecannuccia/YamboLibs/ make make install
then the netcdf-c that requires the previous compiled HDF5:
export LD_LIBRARY_PATH="/home/pippo/mylib/lib:$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
then the netcdf-f that requires the netcdf-c to be configured and compiled:
./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
In a similar way you can configure the other libraries. In this way you can solve problems in in each library individually.
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