mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 23:42:12 +01:00
21b441f484
new file: f/FFTW/FFTW-3.3.8-iccifort-2020.4.304.eb new file: g/GSL/GSL-2.6-iccifort-2020.4.304.eb new file: g/GlobalArrays/GlobalArrays-5.8-intel-2020b.eb new file: h/hipify-clang/hipify-clang-4.2.0-gcccuda-2020b.eb new file: n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2-karolina.eb modified: n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2.eb new file: o/OpenMolcas/OpenMolcas-21.06-intel-2020b-Python-3.8.6.eb new file: p/pymatgen/pymatgen-2022.0.12-foss-2020b.eb new file: q/QMCPACK/QMCPACK-3.11.0-intel-2020a-Python-3.8.2.eb new file: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-VASPsol-karolina.eb
36 lines
1.2 KiB
Plaintext
36 lines
1.2 KiB
Plaintext
# IT4Innovations 2020
|
|
# LK
|
|
|
|
name = 'NWChem'
|
|
version = '7.0.2'
|
|
versionsuffix = '-Python-%(pyver)s'
|
|
|
|
homepage = 'http://www.nwchem-sw.org'
|
|
description = """NWChem aims to provide its users with computational chemistry tools that are scalable both in
|
|
their ability to treat large scientific computational chemistry problems efficiently, and in their use of available
|
|
parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
|
|
NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all
|
|
combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties
|
|
and relativity."""
|
|
|
|
toolchain = {'name': 'intel', 'version': '2020a'}
|
|
toolchainopts = {'i8': True, 'optarch':'march=core-avx2'}
|
|
|
|
source_urls = ['https://github.com/nwchemgit/nwchem/releases/download/v%(version)s-release/']
|
|
sources = ['v%(version)s-release.tar.gz']
|
|
patches = [
|
|
'NWChem_fix-date.patch',
|
|
# 'NWChem-7.0.0_external-ga-peigs-flag.patch',
|
|
]
|
|
|
|
dependencies = [
|
|
# ('GlobalArrays', '5.7.2'),
|
|
('Python', '3.8.2'),
|
|
]
|
|
|
|
#preconfigopts = 'export EXTRA_LIBS=-lutil && '
|
|
|
|
modules = 'all python'
|
|
|
|
moduleclass = 'chem'
|