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]
