From 24b6a3c7ac35ee98e1c32d0799c99d003fee5595 Mon Sep 17 00:00:00 2001 From: Thomas Roeblitz Date: Mon, 7 Apr 2025 12:44:06 +0200 Subject: [PATCH 1/3] {2023.06}[2022b,grace] QuantumESPRESSO 7.2 --- .../2023.06/grace/eessi-2023.06-eb-4.8.2-2022b.yml | 2 ++ .../2023.06/grace/eessi-2023.06-eb-4.9.4-2022b.yml | 1 + 2 files changed, 3 insertions(+) diff --git a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.8.2-2022b.yml b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.8.2-2022b.yml index b20ba05385..4c4c7b5925 100644 --- a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.8.2-2022b.yml +++ b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.8.2-2022b.yml @@ -3,3 +3,5 @@ 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 + - QuantumESPRESSO-7.2-foss-2022b.eb diff --git a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2022b.yml b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2022b.yml index d50c1bb233..402d42e0a2 100644 --- a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2022b.yml +++ b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2022b.yml @@ -33,4 +33,5 @@ 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 # - QuantumESPRESSO-7.2-foss-2022b.eb From e68af27c0cdee44790f51761488faf01f9d0ad25 Mon Sep 17 00:00:00 2001 From: Thomas Roeblitz Date: Mon, 7 Apr 2025 14:52:30 +0200 Subject: [PATCH 2/3] move building QE from EB 4.8.2 to EB 4.9.4 --- .../2023.06/grace/eessi-2023.06-eb-4.8.2-2022b.yml | 6 ++++-- .../2023.06/grace/eessi-2023.06-eb-4.9.4-2022b.yml | 5 +++-- 2 files changed, 7 insertions(+), 4 deletions(-) diff --git a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.8.2-2022b.yml b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.8.2-2022b.yml index 4c4c7b5925..7f34cf3d87 100644 --- a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.8.2-2022b.yml +++ b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.8.2-2022b.yml @@ -3,5 +3,7 @@ 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 - - QuantumESPRESSO-7.2-foss-2022b.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 +# - QuantumESPRESSO-7.2-foss-2022b.eb diff --git a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2022b.yml b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2022b.yml index 402d42e0a2..055c9b8343 100644 --- a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2022b.yml +++ b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2022b.yml @@ -33,5 +33,6 @@ 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 -# - QuantumESPRESSO-7.2-foss-2022b.eb +# we try to build QE with EB 4.8.2 too, that worked; however to ensure the build +# uses updated easyconfigs we use EB 4.9.4 + - QuantumESPRESSO-7.2-foss-2022b.eb From df7a37d0e3d4edf645b13fda02527b4ab4ec732f Mon Sep 17 00:00:00 2001 From: Thomas Roeblitz Date: Mon, 7 Apr 2025 18:39:53 +0200 Subject: [PATCH 3/3] keep building QE with EB 4.8.2 --- .../2023.06/grace/eessi-2023.06-eb-4.8.2-2022b.yml | 6 ++++-- .../2023.06/grace/eessi-2023.06-eb-4.9.4-2022b.yml | 7 ++++--- 2 files changed, 8 insertions(+), 5 deletions(-) diff --git a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.8.2-2022b.yml b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.8.2-2022b.yml index 7f34cf3d87..d01c1f0639 100644 --- a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.8.2-2022b.yml +++ b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.8.2-2022b.yml @@ -5,5 +5,7 @@ easyconfigs: - 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 -# - QuantumESPRESSO-7.2-foss-2022b.eb +# 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 diff --git a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2022b.yml b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2022b.yml index 055c9b8343..b6ddd50f84 100644 --- a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2022b.yml +++ b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2022b.yml @@ -33,6 +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; however to ensure the build -# uses updated easyconfigs we use EB 4.9.4 - - QuantumESPRESSO-7.2-foss-2022b.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