DFTD4-3.3.0-cpeGNU-21.09.eb

easyblock = 'MesonNinja'

name = 'DFTD4'
version = '3.3.0'

homepage= 'https://github.com/dftd4/dftd4'
description = 'Generally Applicable Atomic-Charge Dependent London Dispersion Correction.'

toolchain = { 'name': 'cpeGNU', 'version': '21.09' }

source_urls = ['https://github.com/dftd4/dftd4/releases/download/v3.3.0/']
sources = ['dftd4-3.3.0-source.tar.xz']
checksums = ['408720b8545532d5240dd743c05d57b140af983192dad6d965b0d79393d0a9ef']

builddependencies = [('buildtools', '%(toolchain_version)s', '', True)]

preconfigopts = 'export FC=ftn && export CC=cc &&' 
# Add API v2 for VASP compatibility
configopts = '-Dlapack=custom -Dapi_v2=true' 

sanity_check_paths = {
	'files' : ['bin/dftd4','lib/libdftd4.a','include/dftd4.h'],
	'dirs' : ['bin','lib64','include']
}