mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
ecf68f56f8
new file: o/OpenBabel/OpenBabel-2.4.1-GCCcore-6.3.0-Python-3.7.3.eb new file: o/OpenBabel/OpenBabel-2.4.9-GCCcore-6.3.0-Python-3.7.3.eb new file: s/SWIG/SWIG-3.0.12-GCCcore-6.3.0-Python-3.7.3.eb new file: s/Schrodinger/Schrodinger_2019-2_Linux-x86_64.eb
40 lines
1.1 KiB
Plaintext
40 lines
1.1 KiB
Plaintext
# IT4Innovations 2019
|
|
|
|
name = 'OpenBabel'
|
|
version = '2.4.9'
|
|
versionsuffix = '-Python-%(pyver)s'
|
|
|
|
homepage = 'http://openbabel.org'
|
|
description = """Open Babel is a chemical toolbox designed to speak the many
|
|
languages of chemical data. It's an open, collaborative project allowing anyone
|
|
to search, convert, analyze, or store data from molecular modeling, chemistry,
|
|
solid-state materials, biochemistry, or related areas."""
|
|
|
|
toolchain = {'name': 'GCCcore', 'version': '6.3.0'}
|
|
toolchainopts = {'optarch': True}
|
|
|
|
source_urls = ['https://github.com/openbabel/openbabel/archive']
|
|
sources = ['7cfe44859a492b6eb5df00a2ef663afedce1357b.zip']
|
|
patches = [
|
|
# 'OpenBabel-2.3.2-use-xHost.patch',
|
|
# 'OpenBabel-2.4.1-fix-link-path-tests.patch',
|
|
# 'OpenBabel-2.4.1_fix-Python-3.patch',
|
|
]
|
|
|
|
configopts = "-DPYTHON_BINDINGS=ON -DRUN_SWIG=ON"
|
|
|
|
builddependencies = [('CMake', '3.8.1', '', True)]
|
|
|
|
dependencies = [
|
|
('Python', '3.7.3'),
|
|
('zlib', '1.2.11', '', True),
|
|
('libxml2', '2.9.9', '', True),
|
|
('Eigen', '3.3.7', '', True),
|
|
('cairo', '1.14.12', '', True),
|
|
('SWIG', '3.0.12', '%(versionsuffix)s'),
|
|
]
|
|
|
|
runtest = 'test'
|
|
|
|
moduleclass = 'chem'
|