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Correct configuration of QuantumESPRESSO for 6.7/7.2/7.3, move all QE easyconfigs to "legacy" easyblock #20070

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Correct configuration of QuantumESPRESSO for 6.7/7.2/7.3, move all QE easyconfigs to "legacy" easyblock #20070

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40de60f
Correct configuration of QuantumESPRESSO for 6.7/7.2
Mar 8, 2024
08ec5b2
Update QuantumESPRESSO-7.2-foss-2022b.eb
ocaisa Mar 8, 2024
9ebcd49
Update QuantumESPRESSO-7.2-foss-2022b.eb
ocaisa Mar 8, 2024
e102d88
Switching on OpenMP causes may test failures for QE 7.2 and Intel
ocaisa Mar 11, 2024
5ef1d08
Update QuantumESPRESSO-7.2-intel-2022b.eb
ocaisa Mar 11, 2024
d3972cd
Allow for some failing tests in old easyconfigs
ocaisa Mar 18, 2024
1e6c726
Update QuantumESPRESSO-6.7-foss-2021a.eb
ocaisa Mar 19, 2024
279d853
Update QuantumESPRESSO-6.7-intel-2021a.eb
ocaisa Mar 19, 2024
f1c8e26
Update easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-fo…
ocaisa Mar 20, 2024
11eaaa5
Update easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-fo…
ocaisa Mar 20, 2024
611bb5d
Update easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-in…
ocaisa Mar 20, 2024
7d8e8cd
foss build of QE 7.3 has seen a single failure in test suites on some…
ocaisa Apr 5, 2024
c660a9e
Merge branch 'develop' into 20240308101931_new_pr_QuantumESPRESSO67
ocaisa Apr 14, 2024
b8602e7
Merge remote-tracking branch 'origin/20240405143203_new_pr_QuantumESP…
ocaisa Apr 14, 2024
6a4f58e
Move all legacy QuantumESPRESSO easyconfigs to the legacy easyblock
ocaisa Apr 14, 2024
9eb89b6
Update QuantumESPRESSO-7.0-intel-2021b.eb
ocaisa Apr 17, 2024
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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-5.3.0-intel-2016.02-GCC-4.9.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '5.3.0'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2016b-hybrid.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '5.4.0'
versionsuffix = '-hybrid'
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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-intel-2016.02-GCC-4.9.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '5.4.0'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.0-intel-2016b.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.0'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.1-intel-2017a.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.1'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.2-intel-2017b.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.2'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.2.1-iomkl-2017b.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.2.1'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.3-foss-2018b.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.3'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.3-intel-2018b.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.3'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.4.1-intel-2019a.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.4.1'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.5-intel-2019a.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.5'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.5-intel-2019b.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.5'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.6-foss-2019b.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.6'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.6-foss-2020a.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.6'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.6-foss-2020b.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.6'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.6-intel-2019b.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.6'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.6-intel-2020a.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.6'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.7-foss-2019b.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.7'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.7-foss-2020b.eb
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##
# Author: Robert Mijakovic <robert.mijakovic@lxp.lu>
##
easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.7'

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8 changes: 7 additions & 1 deletion easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.7-foss-2021a.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.7'

Expand Down Expand Up @@ -29,7 +31,8 @@ checksums = [

dependencies = [
('HDF5', '1.10.7'),
('ELPA', '2021.05.001'),
# From the QE configure help, this version of ELPA is not compatible
# ('ELPA', '2021.05.001'),
('libxc', '5.1.5'),
]

Expand All @@ -41,4 +44,7 @@ buildopts = 'all gwl xspectra couple epw gipaw w90'
# parallel build tends to fail
parallel = 1

# allow some test failures (not investigated for old easyconfig)
test_suite_max_failed = 4

moduleclass = 'chem'
2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.7-intel-2019b.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.7'

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8 changes: 7 additions & 1 deletion easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.7-intel-2021a.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.7'

Expand Down Expand Up @@ -29,7 +31,8 @@ checksums = [

dependencies = [
('HDF5', '1.10.7'),
('ELPA', '2021.05.001'),
# From the QE configure help, this version of ELPA is not compatible
# ('ELPA', '2021.05.001'),
('libxc', '5.1.5'),
]

Expand All @@ -41,4 +44,7 @@ buildopts = 'all gwl xspectra couple epw gipaw w90'
# parallel build tends to fail
parallel = 1

# allow some test failures (not investigated for old easyconfig)
test_suite_max_failed = 2

moduleclass = 'chem'
2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.7-iomkl-2019b.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.7'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.8-foss-2021a.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.8'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.8-foss-2021b.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.8'

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5 changes: 5 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.8-intel-2021a.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '6.8'

Expand Down Expand Up @@ -41,4 +43,7 @@ buildopts = 'all gwl xspectra couple epw gipaw w90'
# parallel build tends to fail
parallel = 1

# allow some test failures (not investigated for old easyconfig)
test_suite_max_failed = 4

moduleclass = 'chem'
5 changes: 5 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.0-foss-2021b.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '7.0'

Expand Down Expand Up @@ -41,4 +43,7 @@ buildopts = 'all gwl xspectra couple epw gipaw w90'
# parallel build tends to fail
parallel = 1

# allow some test failures (not investigated for old easyconfig)
test_suite_max_failed = 3

moduleclass = 'chem'
6 changes: 5 additions & 1 deletion easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.0-intel-2021b.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '7.0'

Expand All @@ -9,7 +11,9 @@ It is based on density-functional theory, plane waves, and pseudopotentials
"""

toolchain = {'name': 'intel', 'version': '2021b'}
toolchainopts = {'usempi': True, 'openmp': True}
# OpenMP is not working with Intel ifort/ifx compilers (Fortran) starting from version 2021.2.0
# toolchainopts = {'usempi': True, 'openmp': True}
toolchainopts = {'usempi': True}

source_urls = [
'https://github.com/QEF/q-e/releases/download/qe-%(version)s/',
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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '7.1'

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5 changes: 5 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '7.1'

Expand Down Expand Up @@ -48,4 +50,7 @@ buildopts = 'all gwl xspectra couple epw gipaw w90'
# parallel build tends to fail
parallel = 1

# allow some test failures (not investigated for old easyconfig)
test_suite_max_failed = 6

moduleclass = 'chem'
4 changes: 4 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-foss-2022b.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '7.2'

Expand Down Expand Up @@ -45,6 +47,8 @@ dependencies = [
# which depends on qe source
buildopts = 'all gwl xspectra couple epw gipaw w90'

with_fox = True

# parallel build tends to fail
parallel = 1

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4 changes: 4 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-foss-2023a.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '7.2'

Expand Down Expand Up @@ -46,6 +48,8 @@ dependencies = [
# which depends on qe source
buildopts = "all gwl xspectra couple epw gipaw w90"

with_fox = True

# parallel build tends to fail
parallel = 1

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8 changes: 7 additions & 1 deletion easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.2-intel-2022b.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '7.2'

Expand All @@ -9,7 +11,9 @@ It is based on density-functional theory, plane waves, and pseudopotentials
"""

toolchain = {'name': 'intel', 'version': '2022b'}
toolchainopts = {'usempi': True, 'openmp': True}
# OpenMP is not working with Intel ifort/ifx compilers (Fortran) starting from version 2021.2.0
# toolchainopts = {'usempi': True, 'openmp': True}
toolchainopts = {'usempi': True}

sources = [
{
Expand Down Expand Up @@ -45,6 +49,8 @@ dependencies = [
# which depends on qe source
buildopts = 'all gwl xspectra couple epw gipaw w90'

with_fox = True

# parallel build tends to fail
parallel = 1

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5 changes: 5 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3-foss-2023a.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '7.3'

Expand Down Expand Up @@ -52,4 +54,7 @@ buildopts = "all gwl xspectra couple epw gipaw w90"
# parallel build tends to fail
parallel = 1

# allow some test failures (see https://github.com/EESSI/software-layer/pull/504#issuecomment-2039605740)
test_suite_max_failed = 1

moduleclass = 'chem'
2 changes: 2 additions & 0 deletions easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3-intel-2023a.eb
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easyblock = "EB_QuantumESPRESSO_autotools"

name = 'QuantumESPRESSO'
version = '7.3'

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