mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-16 03:38:05 +01:00
48 lines
1.7 KiB
Plaintext
48 lines
1.7 KiB
Plaintext
name = 'QuantumESPRESSO'
|
|
version = '6.0'
|
|
|
|
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': 'intel', 'version': '2017.00'}
|
|
toolchainopts = {'usempi': True}
|
|
|
|
# major part of this list was determined from espresso/install/plugins_list
|
|
sources = [
|
|
'qe-%(version)s.tar.gz',
|
|
'wannier90-1.2.tar.gz',
|
|
'qe-gipaw-6.0.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-latest.tar.gz',
|
|
'want-2.5.1-base.tar.gz',
|
|
'yambo-4.1.2-rev.120.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/224/1044/', # qe-6.0.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-5.4.0_yambo-fixes.patch',
|
|
#]
|
|
|
|
# add plumed and uncomment the lines in sources and checksums if the
|
|
# package is downloaded manually
|
|
buildopts = 'all w90 gipaw want yambo xspectra' # plumed
|
|
|
|
# parallel build tends to fail
|
|
parallel = 1
|
|
|
|
moduleclass = 'chem'
|