mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-11 01:12:11 +01:00
182459da35
deleted: a/Anaconda2/Anaconda2-4.4.0.eb deleted: a/Anaconda3/Anaconda3-2019.10.eb deleted: a/Anaconda3/Anaconda3-4.4.0.eb deleted: a/Anaconda3/Anaconda3-5.3.1.eb deleted: a/Autotools/Autotools-20150215-GCC-6.3.0-2.27.eb deleted: a/Autotools/Autotools-20170619.eb deleted: a/Autotools/Autotools-20180311.eb
32 lines
861 B
Plaintext
32 lines
861 B
Plaintext
easyblock = 'Tarball'
|
|
|
|
name = 'ADF'
|
|
version = '2014.02'
|
|
|
|
homepage = 'http://www.scm.com/ADF/'
|
|
description = """ADF is an accurate, parallelized, powerful local_computational chemistry program to understand and
|
|
predict chemical structure and reactivity with density functional theory (DFT)."""
|
|
|
|
toolchain = SYSTEM
|
|
|
|
sources = ['%(namelower)s%(version)s.pc64_linux.IntelMPI+CUDA.tgz']
|
|
|
|
keepsymlinks = True
|
|
|
|
sanity_check_paths = {
|
|
'files': [],
|
|
'dirs': ['atomicdata', 'bin', 'examples'],
|
|
}
|
|
|
|
modextravars = {
|
|
'ADFHOME': '%(installdir)s',
|
|
'ADFBIN': '%(installdir)s/bin',
|
|
'ADFRESOURCES': '%(installdir)s/atomicdata',
|
|
}
|
|
|
|
modloadmsg = "These environment variables need to be defined before using ADF:\n"
|
|
modloadmsg += " * $SCMLICENSE: path to ADF license file\n"
|
|
modloadmsg += " * $SCM_TMPDIR: path to user scratch directory"
|
|
|
|
moduleclass = 'chem'
|