Could I ask any ABINIT/EasyBuild experts out there for help in adding
some features to the ABINIT/8.10.3-intel-2018b module installed with
EasyBuild?
We have an ABINIT user who wrote to me about some features which he is
missing, and which were apparently described during the "ABINIT Hands-on
2019" session named "Installing ABINIT":
But for PAW based datasets only ‘.xml’ formatted pseudopotentials are available. So we need to activate ‘xml’ during configure.
Listed below please find suggested setups during configure (xml, LAPACK, libxc
are necessary, mpi and OpenMP are suggested and can work together, I'm not sure
the compilers, CXX=mpicxx, FC=mpif90, CC=mpicc are suitable for our platform or
not):
./configure --prefix=/path/to/be/installed \
--enable-xml=yes \
--enable-LAPACK=yes \
--enable-libxc=yes \
--enable-mpi=yes \
--enable-OpenMP=yes \
--enable-FFTW=yes \
--enable-64bit-flags \
--enable-netcdf=yes \
--with-dft-flavor=libxc \
--with-linalg-flavor=netCDF \
--enable-bigdft=yes \
--with-trio-flavor=netcdf \
--with-timer-flavor=abinit \
CXX=mpicxx FC=mpif90 CC=mpicc \
I'm not sure if this request is simple to satisfy, and whether one just
needs to add something to the file
$CFGS1/a/ABINIT/ABINIT-8.10.3-intel-2018b.eb. Under any circumstances I
need an ABINIT expert to review the above request and suggest possible
ways in which we can satisfy our user.
Thanks for sharing any insights!
/Ole
--
Ole Holm Nielsen
PhD, Senior HPC Officer
Department of Physics, Technical University of Denmark
