mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-16 03:38:05 +01:00
68 lines
2.7 KiB
Plaintext
68 lines
2.7 KiB
Plaintext
name = 'QuantumESPRESSO'
|
|
version = '5.4.0'
|
|
|
|
homepage = 'http://www.pwscf.org/'
|
|
description = """Quantum ESPRESSO is an integrated suite of computer codes
|
|
for electronic-structure calculations and materials modeling at the nanoscale.
|
|
It is based on density-functional theory, plane waves, and pseudopotentials
|
|
(both norm-conserving and ultrasoft)."""
|
|
|
|
toolchain = {'name': 'foss', 'version': '2016.04'}
|
|
toolchainopts = {'usempi': True}
|
|
|
|
# major part of this list was determined from espresso/install/plugins_list
|
|
sources = [
|
|
'espresso-%(version)s.tar.gz',
|
|
'wannier90-1.2.tar.gz',
|
|
'atomic-%(version)s.tar.gz',
|
|
'neb-%(version)s.tar.gz',
|
|
'PHonon-%(version)s.tar.gz',
|
|
# must be downloaded manually from
|
|
# http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2F%2Acheckout%2A%2Ftags%2FQE-5.2.1%2Fespresso%2Farchive%2Fplumed-1.3-qe.tar.gz&revision=11758
|
|
# gets updated without changes to filename, cfr. http://qe-forge.org/pipermail/q-e-commits/2015-June/007359.html
|
|
# 'plumed-1.3-qe-r11758.tar.gz',
|
|
'pwcond-%(version)s.tar.gz',
|
|
'tddfpt-%(version)s.tar.gz',
|
|
'want-2.5.1-base.tar.gz',
|
|
'yambo-3.4.2.tgz',
|
|
'xspectra-%(version)s.tar.gz',
|
|
]
|
|
# missing_sources = [
|
|
# 'sax-2.0.3.tar.gz', # nowhere to be found
|
|
#]
|
|
# source_urls = [
|
|
# 'http://files.qe-forge.org/index.php?file=', # all sources, except espresso*.tar.gz
|
|
# 'http://qe-forge.org/gf/download/frsrelease/211/968/', # espresso-5.4.0.tar.gz
|
|
# 'http://qe-forge.org/gf/download/frsrelease/153/618/', # want-2.5.1-base.tar.gz
|
|
# 'http://qe-forge.org/gf/download/frsrelease/208/932/', # yambo-3.4.2.tgz
|
|
#]
|
|
|
|
patches = [
|
|
'QuantumESPRESSO-%(version)s_yambo-fixes.patch',
|
|
]
|
|
|
|
# source checksums
|
|
# checksums = [
|
|
# '8bb78181b39bd084ae5cb7a512c1cfe7', # espresso-5.4.0.tar.gz
|
|
# 'a1e9611b9a82941c23426028d112186e', # wannier90-1.2.tar.gz
|
|
# '24dc0d8bf5cf4eb4dc38e1c18a80b3ee', # atomic-5.4.0.tar.gz
|
|
# '254f929259fb06036b78c493cf18e5d6', # neb-5.4.0.tar.gz
|
|
# 'f641fe9dcf0ec8f1e47d74e3c7c39705', # PHonon-5.4.0.tar.gz
|
|
# 'f094031c6d13a0e00022daf4d7c847c7', # plumed-1.3-qe-r11758.tar.gz
|
|
# '31c1cd8cd76752833a9205d456093d0a', # pwcond-5.4.0.tar.gz
|
|
# '2101533a627644ef467b60d400977eab', # tddfpt-5.4.0.tar.gz
|
|
# 'ac365daebbe380bf4019235eacf71079', # want-2.5.1-base.tar.gz
|
|
# 'f0820a0f42dfc81ce3811af647bed777', # yambo-3.4.2.tgz
|
|
# '95080929c87389cd15cf765048cfc9d2', # xspectra-5.4.0.tar.gz
|
|
#]
|
|
|
|
# gipaw excluded due to: configure: error: Cannot compile against this version of Quantum-Espresso
|
|
# add plumed and uncomment the lines in sources and checksums if the
|
|
# package is downloaded manually
|
|
buildopts = 'all' # plumed
|
|
|
|
# parallel build tends to fail
|
|
parallel = 1
|
|
|
|
moduleclass = 'chem'
|