mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
d748f3b854
new file: d/deepdiff/deepdiff-4.0.6-GCCcore-9.3.0-Python-3.8.2.eb modified: h/HDF5/HDF5-1.10.6-intel-2020a-parallel.eb new file: h/h5py/h5py-2.10.0-intel-2020a.eb new file: i/iccifort/iccifort-2020.1.217.eb new file: i/iimpi/iimpi-2020a.eb.old new file: i/intel/intel-2020a.eb.old modified: l/libxc/libxc-4.3.4-intel-2020a.eb modified: m/METIS/METIS-5.1.0-intel-2020a.eb modified: m/Molden/Molden-6.3-intel-2020a.eb modified: n/netCDF/netCDF-4.7.3-intel-2020a.eb new file: n/networkx/networkx-2.4-intel-2020a-Python-3.8.2.eb new file: o/OpenFOAM/OpenFOAM-v2006-intel-2020a.eb modified: p/PETSc/PETSc-3.12.4-intel-2020a.eb new file: p/PSI4/PSI4-1.3.2-intel-2020a-Py-3.8.2.eb new file: p/pytest/pytest-6.0.1-Python-3.7.8.eb new file: p/pytest/pytest-6.0.1-Python-3.8.2.eb modified: q/QMCPACK/QMCPACK-3.9.1-intel-2020a.eb modified: r/RELION/RELION-3.1.0-intel-2020a.eb modified: s/SCOTCH/SCOTCH-6.0.9-foss-2020a.eb new file: s/SciPy-bundle/SciPy-bundle-2020.03-intel-2020a-Python-3.7.8.eb modified: s/Score-P/Score-P-6.0-intel-2020a.eb modified: s/SuiteSparse/SuiteSparse-5.6.0-intel-2020a-METIS-5.1.0.eb new file: u/UCX/UCX-1.8.0-GCCcore-9.3.0.eb new file: v/VTK/VTK-8.2.0-intel-2020a-Python-3.7.8.eb deleted: i/iimpi/iimpi-2020a.eb deleted: i/intel/intel-2020a.eb deleted: u/UCX/UCX-1.8.1-GCC-9.3.0.eb deleted: u/UCX/UCX-1.8.1-GCCcore-8.3.0.eb deleted: v/VTK/VTK-8.2.0-intel-2020a-Py-3.7.eb
33 lines
752 B
Plaintext
33 lines
752 B
Plaintext
# IT4Innovations 2020
|
|
# LK / JH 2020
|
|
|
|
easyblock = 'MakeCp'
|
|
|
|
name = 'Molden'
|
|
version = '6.3'
|
|
|
|
homepage = 'http://www.cmbi.ru.nl/molden/'
|
|
description = """Molden is a package for displaying Molecular Density from the
|
|
Ab Initio packages GAMESS-UK, GAMESS-US and GAUSSIAN and the Semi-Empirical
|
|
packages Mopac/Ampac"""
|
|
|
|
toolchain = {'name': 'intel', 'version': '2020a'}
|
|
|
|
source_urls = ['ftp://ftp.cmbi.umcn.nl/pub/molgraph/molden/']
|
|
sources = ['%(namelower)s%(version)s.tar.gz']
|
|
|
|
dependencies = [
|
|
('X11', '20200222'),
|
|
]
|
|
|
|
buildopts = 'CC="$CC" FC="$F90" molden'
|
|
|
|
files_to_copy = [(['molden'], 'bin'), 'CopyRight', 'README', 'REGISTER']
|
|
|
|
sanity_check_paths = {
|
|
'files': ['bin/molden', 'README', 'REGISTER'],
|
|
'dirs': [],
|
|
}
|
|
|
|
moduleclass = 'chem'
|