`pfft` is not included

[iamashwin99]

From the latest run of the CI on the stable release of octopus we see: https://github.com/fangohr/octopus-in-docker/actions/runs/7268660840/job/19804911757

#24 0.511     <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>
#24 0.511 
#24 0.511                            Running octopus
#24 0.511 
#24 0.511 Version                : 13.0
#24 0.511 Commit                 :
#24 0.511 Configuration time     : Tue Dec 19 23:13:36 UTC 2023
#24 0.511 Configuration options  : maxdim3 openmp mpi sse2 libxc_fxc libxc_kxc
#24 0.511 Optional libraries     : cgal etsf_io metis netcdf nlopt
#24 0.511 Architecture           : x86_64
#24 0.511 C compiler             : mpicc (gcc)
#24 0.511 C compiler flags       : -g -O2
#24 0.511 C++ compiler           : g++
#24 0.511 C++ compiler flags     : -g -O2
#24 0.511 Fortran compiler       : mpif90 (gfortran) (GCC version 10.2.1 20210110)
#24 0.511 Fortran compiler flags : -O3 -fopenmp
#24 0.511 
#24 0.511           The octopus is swimming in buildkitsandbox (Linux)
#24 0.511 
#24 0.511 
#24 0.511             Calculation started on 2023/12/19 at 23:25:09

that the libraries elpa, scalapack, pfft are not included even though they are installed via Debian package.

[fangohr]

Well spotted.

So we need to update the ./configure line. (Perhaps to re-use the configure line used for the Debian package?)

[fangohr]

@iamashwin99 Could you add the correct flags to the configure line so that Octopus discovers the available libraries? You are probably the expert for this now...

If we have this in a script already somewhere, we could include the script here?

[fangohr]

With the new script https://github.com/fangohr/octopus-in-docker/blob/main/install_octopus.sh , can this issue be closed?

[iamashwin99]

pfft is still a problem, as libspfft-dev is installed, but the library is not listed:

#20 0.493     <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>
#20 0.493 
#20 0.493                            Running octopus
#20 0.493 
#20 0.493 Version                : 14.0
#20 0.493 Commit                 : 5af61553ca31258eec6f2eda0128085f22c97150
#20 0.493 Configuration time     : Thu Mar 14 12:50:50 UTC 2024
#20 0.493 Configuration options  :  openmp mpi sse2 libxc_fxc
#20 0.493 Optional libraries     : cgal ELPA etsf_io metis netcdf scalapack nlopt
#20 0.493 Architecture           : x86_64
#20 0.493 C compiler             : mpicc (gcc)
#20 0.493 C compiler flags       : -g -O2
#20 0.493 C++ compiler           : g++
#20 0.493 C++ compiler flags     : -g -O2
#20 0.493 Fortran compiler       : mpif90 (gfortran) (GCC version 12.2.0)
#20 0.493 Fortran compiler flags : -O3 -fopenmp
#20 0.493 
#20 0.493           The octopus is swimming in buildkitsandbox (Linux)
#20 0.493 
#20 0.493 
#20 0.493             Calculation started on 2024/03/14 at 12:58:06

[fangohr]

Okay, thanks. I'll update the title, and we can keep the issue to remind us of the missing pfft.