mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
d113176f30
new file: d/DFTB+/DFTB+-21.1-intel-2021a.eb new file: d/DFTB+/DFTB+-22.1-intel-2020b-ARPACK.eb modified: d/DFTB+/DFTB+-22.1-intel-2020b.eb new file: e/ELSI/ELSI-2.6.4-intel-2020b.eb
38 lines
1.1 KiB
Plaintext
38 lines
1.1 KiB
Plaintext
# IT4Innovations
|
|
# LK JK 2022
|
|
|
|
name = 'ELSI'
|
|
version = '2.6.4'
|
|
|
|
homepage = 'https://wordpress.elsi-interchange.org/'
|
|
description = """ELSI provides and enhances scalable, open-source software library solutions for
|
|
electronic structure calculations in materials science, condensed matter physics, chemistry, and many other fields.
|
|
ELSI focuses on methods that solve or circumvent eigenvalue problems in electronic structure theory.
|
|
The ELSI infrastructure should also be useful for other challenging eigenvalue problems.
|
|
"""
|
|
|
|
toolchain = {'name': 'intel', 'version': '2020b'}
|
|
toolchainopts = {'usempi': True, 'pic': True}
|
|
|
|
source_urls = ['http://wordpress.elsi-interchange.org/wp-content/uploads/2020/11/']
|
|
sources = [SOURCELOWER_TAR_GZ]
|
|
checksums = ['e43fc12b4954ecd70813fcb45aaef39779f7d9bb5270bbc7246e88d92c8b1dc4']
|
|
|
|
builddependencies = [
|
|
('flex', '2.6.4'),
|
|
('Bison', '3.7.1'),
|
|
('CMake', '3.18.4'),
|
|
]
|
|
|
|
dependencies = [
|
|
('ELPA', '2020.11.001'),
|
|
# ('SLEPc', '3.13.3'),
|
|
]
|
|
|
|
# SLEPc and internal PEXSI can't coexist due to conflicting dependencies
|
|
build_internal_pexsi = False
|
|
|
|
runtest = True
|
|
|
|
moduleclass = 'math'
|