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Merge pull request #20105 from Crivella/feature-QE-7.3
Added QuantumESPRESSO easyconfigs for 7.3 (both intel and foss)
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easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3-foss-2023a.eb
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name = 'QuantumESPRESSO' | ||
version = '7.3' | ||
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homepage = 'https://www.quantum-espresso.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). | ||
""" | ||
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toolchain = {'name': 'foss', 'version': '2023a'} | ||
toolchainopts = { | ||
'usempi': True, | ||
'openmp': True, | ||
} | ||
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sources = [ | ||
{ | ||
'filename': 'q-e-qe-%(version)s.tar.gz', | ||
'extract_cmd': 'mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_', | ||
'source_urls': ['https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s'] | ||
}, | ||
{ | ||
'filename': 'qe-gipaw-%(version)s.tar.gz', | ||
'source_urls': ['https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/']}, | ||
{ | ||
'filename': 'wannier90-3.1.0.tar.gz', | ||
'download_filename': 'v3.1.0.tar.gz', | ||
'source_urls': ['https://github.com/wannier-developers/wannier90/archive/'] | ||
}, | ||
] | ||
checksums = [ | ||
{'q-e-qe-%(version)s.tar.gz': 'edc2a0f3315c69966df4f82ec86ab9f682187bc9430ef6d2bacad5f27f08972c'}, | ||
{'qe-gipaw-%(version)s.tar.gz': 'a24d328ec068043d36fdf69fe4f8d1904d7befeba7962cb85be059ea0fe6f026'}, | ||
{'wannier90-3.1.0.tar.gz': '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254'}, | ||
] | ||
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builddependencies = [ | ||
('M4', '1.4.19'), | ||
] | ||
dependencies = [ | ||
('HDF5', '1.14.0'), | ||
('ELPA', '2023.05.001'), | ||
('libxc', '6.2.2'), | ||
] | ||
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# The third party packages should be installed separately and added as | ||
# dependencies. The exception is w90, which is force built, and gipaw | ||
# which depends on qe source | ||
buildopts = "all gwl xspectra couple epw gipaw w90" | ||
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# parallel build tends to fail | ||
parallel = 1 | ||
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moduleclass = 'chem' |
58 changes: 58 additions & 0 deletions
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easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3-intel-2023a.eb
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---|---|---|
@@ -0,0 +1,58 @@ | ||
name = 'QuantumESPRESSO' | ||
version = '7.3' | ||
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||
homepage = 'https://www.quantum-espresso.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': '2023a'} | ||
toolchainopts = { | ||
'usempi': True, | ||
'openmp': True, | ||
} | ||
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sources = [ | ||
{ | ||
'filename': 'q-e-qe-%(version)s.tar.gz', | ||
'extract_cmd': 'mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_', | ||
'source_urls': ['https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s'] | ||
}, | ||
{ | ||
'filename': 'qe-gipaw-%(version)s.tar.gz', | ||
'source_urls': ['https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/']}, | ||
{ | ||
'filename': 'wannier90-3.1.0.tar.gz', | ||
'download_filename': 'v3.1.0.tar.gz', | ||
'source_urls': ['https://github.com/wannier-developers/wannier90/archive/'] | ||
}, | ||
] | ||
checksums = [ | ||
{'q-e-qe-%(version)s.tar.gz': 'edc2a0f3315c69966df4f82ec86ab9f682187bc9430ef6d2bacad5f27f08972c'}, | ||
{'qe-gipaw-%(version)s.tar.gz': 'a24d328ec068043d36fdf69fe4f8d1904d7befeba7962cb85be059ea0fe6f026'}, | ||
{'wannier90-3.1.0.tar.gz': '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254'}, | ||
] | ||
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builddependencies = [ | ||
('M4', '1.4.19'), | ||
] | ||
dependencies = [ | ||
('HDF5', '1.14.0'), | ||
('ELPA', '2023.05.001'), | ||
('libxc', '6.2.2'), | ||
] | ||
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# The third party packages should be installed separately and added as | ||
# dependencies. The exception is w90, which is force built, and gipaw | ||
# which depends on qe source | ||
buildopts = "all gwl xspectra couple epw gipaw w90" | ||
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# parallel build tends to fail | ||
parallel = 1 | ||
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# allow some test failures | ||
test_suite_max_failed = 1 | ||
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moduleclass = 'chem' |