lukasplevac/easyconfigs-it4i
1
0
Fork 0
mirror of https://code.it4i.cz/sccs/easyconfigs-it4i.git synced 2025-04-08 07:52:11 +01:00
Code Issues Packages Projects Releases Wiki Activity

modified: d/DFTB+/DFTB+-19.1-intel-2020a-Py-3.7.eb

Browse Source 
deleted:    d/DFTB+/DFTB+-19.1-OpenMPI-3.1.4-GCC-8.3.0.eb
This commit is contained in:
Lukáš Krupčík 2020-03-20 08:05:59 +01:00
parent 7106a3368c
commit 366fd01e12
2 changed files with 3 additions and 52 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

50
d/DFTB+/DFTB+-19.1-OpenMPI-3.1.4-GCC-8.3.0.eb
View File

@ -1,50 +0,0 @@
# IT4Innovations 2020
easyblock = 'ConfigureMake'
name = 'DFTB+'
version = '19.1'
versionsuffix = '-Py-3.7'
homepage = 'https://www.dftb-plus.info'
description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package. It is based on the
Density Functional Tight Binding (DFTB) method, containing almost all of the useful extensions which have been
developed for the DFTB framework so far. Using DFTB+ you can carry out quantum mechanical simulations like with
ab-initio density functional theory based packages, but in an approximate way gaining typically around two order of
magnitude in speed."""
toolchain = {'name': 'intel', 'version': '2020a'}
# some tests, e.g. spinorbit, fail with more aggressive optimization
toolchainopts = {'lowopt': True, 'optarch': False}
source_urls = ['https://github.com/dftbplus/dftbplus/archive/']
sources = ['%(version)s.tar.gz']
#patches = ['DFTB+-%(version)s_test_dptools.patch']
dependencies = [
('Py', '3.7', '', True),
('arpack-ng', '3.5.0'),
]
skipsteps = ['configure']
prebuildopts = "./utils/get_opt_externals dftd3 && ./utils/get_opt_externals slakos && "
prebuildopts += "cp sys/make.x86_64-linux-intel make.arch && "
prebuildopts += 'sed -i "s|-O2|$OPTFLAGS|g" make.arch && '
prebuildopts += "sed -i 's|$(ROOT)/_install|%(installdir)s|' make.config && "
buildopts = "LNOPT='-static-intel'"
runtest = 'test'
modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
sanity_check_paths = {
'files': ['bin/' + x for x in ['dftb+', 'dp_bands', 'dp_dos', 'gen2cif',
'gen2xyz', 'modes', 'waveplot', 'xyz2gen']],
'dirs': ['lib/python%(pyshortver)s/site-packages']
}
sanity_check_commands = [('python', '-c "import dptools"')]
moduleclass = 'phys'

5
d/DFTB+/DFTB+-19.1-intel-2020a-Py-3.7.eb
View File

@ -19,6 +19,7 @@ toolchainopts = {'lowopt': True, 'optarch': False}
source_urls = ['https://github.com/dftbplus/dftbplus/archive/']
sources = ['%(version)s.tar.gz']
#patches = ['DFTB+-%(version)s_test_dptools.patch']
dependencies = [
@ -37,12 +38,12 @@ buildopts = "LNOPT='-static-intel'"
runtest = 'test'
modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
modextrapaths = {'PYTHONPATH': 'lib/python3.7/site-packages'}
sanity_check_paths = {
'files': ['bin/' + x for x in ['dftb+', 'dp_bands', 'dp_dos', 'gen2cif',
'gen2xyz', 'modes', 'waveplot', 'xyz2gen']],
'dirs': ['lib/python%(pyshortver)s/site-packages']
'dirs': ['lib/python3.7/site-packages']
}
sanity_check_commands = [('python', '-c "import dptools"')]