It looks like configopts = "-DMPI_ENABLE=ON -DOPENMP_ENABLE=ON -DLINALG=OpenBLAS -DOPENBLASROOT=$EBROOTOPENBLAS" would be enough (seems like it just wants to know where it is).
On Tue, 28 May 2019 at 10:29, Loris Bennett <[email protected]<mailto:[email protected]>> wrote: Hi, I'm writing an Easyconfig for OpenMolcas and am getting the error: -- Using OpenBLAS LAPACK+BLAS libraries CMake Error at CMakeLists.txt:1300 (message): You must set environment variable OPENBLASROOT, or specify -DOPENBLASROOT=/path/to/openblas_dir when running cmake. What does that imply? Do I need to specify OpenBLAS explicitly as a dependency? My proto-easyconfig is: easyblock = 'CMakeMake' name = 'OpenMolcas' version = '18.09' homepage = 'https://gitlab.com/Molcas/OpenMolcas' description = """"OpenMolcas is a quantum chemistry software package. The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.""" toolchain = {'name': 'foss', 'version': '2018b'} toolchainopts = {'usempi': True, 'openmp': True} source_urls = ['https://gitlab.com/Molcas/OpenMolcas/-/archive/v%(version)s'] sources = ['%(name)s-v%(version)s.tar.gz'] builddependencies = [ ('CMake', '3.12.1'), ('pkg-config', '0.29.2') ] dependencies = [ ('Python', '3.6.6'), ('HDF5', '1.10.2'), ] separate_build_dir = True configopts = "-DMPI_ENABLE=ON -DOPENMP_ENABLE=ON -DLINALG=OpenBLAS" sanity_check_paths = { 'files': [], 'dirs': [], } sanity_check_commands = [] modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} moduleclass = 'chem' Cheers, Loris -- Dr. Loris Bennett (Mr.) ZEDAT, Freie Universität Berlin Email [email protected]<mailto:[email protected]> -- Dr. Alan O'Cais E-CAM Software Manager Juelich Supercomputing Centre Forschungszentrum Juelich GmbH 52425 Juelich, Germany Phone: +49 2461 61 5213 Fax: +49 2461 61 6656 E-mail: [email protected]<mailto:[email protected]> WWW: http://www.fz-juelich.de/ias/jsc/EN ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Forschungszentrum Juelich GmbH 52425 Juelich Sitz der Gesellschaft: Juelich Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 Vorsitzender des Aufsichtsrats: MinDir Volker Rieke Geschaeftsfuehrung: Prof. Dr.-Ing. Wolfgang Marquardt (Vorsitzender), Karsten Beneke (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt, Prof. Dr. Sebastian M. Schmidt ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------
