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{2023.06}[2022b,grace] QuantumESPRESSO 7.2 #1008

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Merged
merged 3 commits into from
Apr 8, 2025
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{2023.06}[2022b,grace] QuantumESPRESSO 7.2 #1008

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24b6a3c
{2023.06}[2022b,grace] QuantumESPRESSO 7.2
truib Apr 7, 2025
e68af27
move building QE from EB 4.8.2 to EB 4.9.4
truib Apr 7, 2025
df7a37d
keep building QE with EB 4.8.2
truib Apr 7, 2025
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6 changes: 6 additions & 0 deletions easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.8.2-2022b.yml
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Expand Up @@ -3,3 +3,9 @@ easyconfigs:
# need to keep building Qt5 with 4.8.2 because more recent versions include an
# updated easyblock for python which doesn't work correctly for Python-2.7.18
- Qt5-5.15.7-GCCcore-12.2.0.eb
# try to also build QE with EB 4.8.2 --> worked but it looks like we may not have
# used the FoX library, see https://github.com/easybuilders/easybuild-easyconfigs/pull/20070/files#diff-b5e488fd7d21901d2307ed7994868853061fb5c60080e91cb186e2f937e45522
# so we move building QE 7.2 with EB 4.9.4; that failed plus QE was not built
# with the FoX library for any other of the supported CPU microarchitectures,
# hence we keep building it with EB 4.8.2 (here in this easystack file)
- QuantumESPRESSO-7.2-foss-2022b.eb
3 changes: 3 additions & 0 deletions easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2022b.yml
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Expand Up @@ -33,4 +33,7 @@ easyconfigs:
# moved Qt5 to easystack file used with EB 4.8.2 because it needs an older
# version of the python easyblock
# - Qt5-5.15.7-GCCcore-12.2.0.eb
# we try to build QE with EB 4.8.2 too, that worked; building with updated
# easyconfigs (via EB 4.9.4) didn't work, and wasn't done for any of the other
# supported CPU microarchitectures. Hence, we build QE with 4.8.2
# - QuantumESPRESSO-7.2-foss-2022b.eb