Hi Ole, 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”: very strange configure command ! some mistakes... 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 \ here, a working configure cmd : ./configure --prefix=/tmp \ --enable-xml \ --enable-mpi \ --enable-mpi-io \ --enable-openmp \ --with-dft-flavor=libxc+bigdft \ --with-trio-flavor=netcdf \ --with-linalg-flavor=netlib \ CXX=mpiicpc FC=mpiifort CC=mpiicc ( module load intel/2018b ) here, some bad options : #--enable-bigdft=yes \ wrong option ( see --with-dft-flavor ) #--enable-netcdf=yes \ wrong option ( see --with-trio-flavor ) #--with-timer-flavor=abinit \ default #--enable-FFTW=yes \ wrong option ( see —with-fft- ) #--enable-LAPACK=yes \ wrong option #--enable-libxc=yes \ wrong option ( see --with-dft-flavor ) #--with-linalg-flavor=netCDF \ wrong -> netlib #--enable-64bit-flags \ 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. Add blue lines in ABINIT/8.10.3-intel-2018b config --------------------------------------------- # ensure mpi and intel toolchain configopts = '--enable-mpi ' # xml support configopts += '--enable-xml ' # openmp support configopts += '--enable-openmp ' # linalg & fft ------------------------------------------- there is no easyconfig for bigDFT Regards jmb ________________________________ [UCL] Jean-Michel Beuken Computer Scientist Software Engineer for ABINIT.ORG<http://ABINIT.ORG> and ETSF.EU pôle MODL / IMCN / SST Chemin des Etoiles, 8 boite L7.03.01 B-1348 Louvain-la-Neuve Tel. +32 (010) 47 35 70 web site<https://uclouvain.be/fr/repertoires/jean-michel.beuken> ________________________________ [UCL] ________________________________
