search

fangohr / octopus-in-spack

Develop Octopus in spack (software packaging)
BSD 3-Clause "New" or "Revised" License
3 stars 4 forks source link

Add nfft #74

Closed iamashwin99 closed 1 year ago

iamashwin99 commented 1 year ago

Fixes #67 partially added packages :

fangohr commented 1 year ago

Looks good. Do we have any indication octopus picks up that depedency (nfft) correctly?

iamashwin99 commented 1 year ago

Yes, im waiting for the CI to finish that might show it.

iamashwin99 commented 1 year ago

I hadnt added nfft in the docker file in the previous CI, hence it wasnt picked up!

iamashwin99 commented 1 year ago

On the latest CI logs we see that etsf-io is picked up but not the nfft dependency.

    <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>

                           Running octopus

Version                : 12.1
Commit                 :
Build time             : Fri Mar 10 18:00:23 UTC 2023
Configuration options  : maxdim3 openmp mpi sse2 avx libxc5 libxc_fxc
Optional libraries     : cgal etsf_io metis netcdf parmetis pfft nlopt
Architecture           : x86_64
C compiler             : /home/user/spack/opt/spack/linux-debian11-x86_64_v4/gcc-10.2.1/openmpi-4.1.5-yjiwchz4jalims4tif4iicxc7zzjexco/bin/mpicc (/home/user/spack/lib/spack/env/gcc/gcc)
C compiler flags       : -g -O2
C++ compiler           : /home/user/spack/lib/spack/env/gcc/g++
C++ compiler flags     : -g -O2
Fortran compiler       : /home/user/spack/opt/spack/linux-debian11-x86_64_v4/gcc-10.2.1/openmpi-4.1.5-yjiwchz4jalims4tif4iicxc7zzjexco/bin/mpif90 (/home/user/spack/lib/spack/env/gcc/gfortran) (GCC version 10.2.1 20210110)
Fortran compiler flags : -O2 -ffree-line-length-none -fallow-argument-mismatch -fallow-invalid-boz -fopenmp
fangohr commented 1 year ago

Might be easier to do one merge request per package? Then we could merge the etsf-io already.

iamashwin99 commented 1 year ago

New nfft versions incompatible with octopus 12. The latest release of nfft as of this issue is 3.5.3 however the most recent version supported by octopus seems to be 3.2.24. https://gitlab.com/octopus-code/octopus/-/issues/654