From 52798627ca8acc2f638db5a5b4efe18e92809286 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Thu, 13 Nov 2025 15:34:24 +0100 Subject: [PATCH 1/8] add missing GROMACS versions for a64fx --- .../2023.06/a64fx/eessi-2023.06-eb-4.9.4-2023b.yml | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-4.9.4-2023b.yml b/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-4.9.4-2023b.yml index b544795af4..3eda4ad955 100644 --- a/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-4.9.4-2023b.yml +++ b/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-4.9.4-2023b.yml @@ -182,3 +182,17 @@ easyconfigs: # see https://github.com/easybuilders/easybuild-easyconfigs/pull/21765 # NOTE, below commit is the merge commit for PR 21765 from-commit: c7e4bfe1a57cf9781ce346ba8ae9081644408c23 + - GROMACS-2024.1-foss-2023b.eb: + options: + - GROMACS-2024.1-foss-2023b.eb: + options: + # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 + from-commit: 864017f724fcb4512c4d6fc0e91b2e593fe115b0 + - GROMACS-2024.3-foss-2023b.eb: + options: + # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 + from-commit: 864017f724fcb4512c4d6fc0e91b2e593fe115b0 + - GROMACS-2024.4-foss-2023b.eb: + options: + # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 + from-commit: 864017f724fcb4512c4d6fc0e91b2e593fe115b0 From d235ffe720afe793148f83c12ba305ee2ff7d9d9 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Thu, 13 Nov 2025 15:35:06 +0100 Subject: [PATCH 2/8] remove duplicate --- .../2023.06/a64fx/eessi-2023.06-eb-4.9.4-2023b.yml | 2 -- 1 file changed, 2 deletions(-) diff --git a/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-4.9.4-2023b.yml b/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-4.9.4-2023b.yml index 3eda4ad955..8c13268d82 100644 --- a/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-4.9.4-2023b.yml +++ b/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-4.9.4-2023b.yml @@ -182,8 +182,6 @@ easyconfigs: # see https://github.com/easybuilders/easybuild-easyconfigs/pull/21765 # NOTE, below commit is the merge commit for PR 21765 from-commit: c7e4bfe1a57cf9781ce346ba8ae9081644408c23 - - GROMACS-2024.1-foss-2023b.eb: - options: - GROMACS-2024.1-foss-2023b.eb: options: # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 From c3c6c979d3d2aaa590e09767d0dfeeffc9036598 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Sat, 15 Nov 2025 10:09:01 +0100 Subject: [PATCH 3/8] Try GROMACS 2024.4 with EB 5.1.2 --- .../a64fx/eessi-2023.06-eb-5.1.2-2023b.yml\342\200\216" | 5 +++++ 1 file changed, 5 insertions(+) create mode 100644 "easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-5.1.2-2023b.yml\342\200\216" diff --git "a/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-5.1.2-2023b.yml\342\200\216" "b/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-5.1.2-2023b.yml\342\200\216" new file mode 100644 index 0000000000..c684abaf75 --- /dev/null +++ "b/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-5.1.2-2023b.yml\342\200\216" @@ -0,0 +1,5 @@ +easyconfigs: + - GROMACS-2024.4-foss-2023b.eb: + options: + # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 + from-commit: 2a45a80a9b50adc8954150a1101c81e692598b98 From 10fb6700c765dd487d19c56a231049fc91f84b52 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Sat, 15 Nov 2025 10:09:29 +0100 Subject: [PATCH 4/8] comment GROMACS entries Comment out GROMACS entries and their options. --- .../a64fx/eessi-2023.06-eb-4.9.4-2023b.yml | 24 +++++++++---------- 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-4.9.4-2023b.yml b/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-4.9.4-2023b.yml index 8c13268d82..8085d3061b 100644 --- a/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-4.9.4-2023b.yml +++ b/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-4.9.4-2023b.yml @@ -182,15 +182,15 @@ easyconfigs: # see https://github.com/easybuilders/easybuild-easyconfigs/pull/21765 # NOTE, below commit is the merge commit for PR 21765 from-commit: c7e4bfe1a57cf9781ce346ba8ae9081644408c23 - - GROMACS-2024.1-foss-2023b.eb: - options: - # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 - from-commit: 864017f724fcb4512c4d6fc0e91b2e593fe115b0 - - GROMACS-2024.3-foss-2023b.eb: - options: - # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 - from-commit: 864017f724fcb4512c4d6fc0e91b2e593fe115b0 - - GROMACS-2024.4-foss-2023b.eb: - options: - # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 - from-commit: 864017f724fcb4512c4d6fc0e91b2e593fe115b0 + #- GROMACS-2024.1-foss-2023b.eb: + # options: + # # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 + # from-commit: 864017f724fcb4512c4d6fc0e91b2e593fe115b0 + #- GROMACS-2024.3-foss-2023b.eb: + # options: + # # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 + # from-commit: 864017f724fcb4512c4d6fc0e91b2e593fe115b0 + #- GROMACS-2024.4-foss-2023b.eb: + # options: + # # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 + # from-commit: 864017f724fcb4512c4d6fc0e91b2e593fe115b0 From 14307eea48d1d2e4b106abf8b49d82f67a0a5a66 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Sat, 15 Nov 2025 18:09:12 +0100 Subject: [PATCH 5/8] Remove GROMACS --- .../2023.06/a64fx/eessi-2023.06-eb-4.9.4-2023b.yml | 12 ------------ 1 file changed, 12 deletions(-) diff --git a/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-4.9.4-2023b.yml b/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-4.9.4-2023b.yml index 8085d3061b..b544795af4 100644 --- a/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-4.9.4-2023b.yml +++ b/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-4.9.4-2023b.yml @@ -182,15 +182,3 @@ easyconfigs: # see https://github.com/easybuilders/easybuild-easyconfigs/pull/21765 # NOTE, below commit is the merge commit for PR 21765 from-commit: c7e4bfe1a57cf9781ce346ba8ae9081644408c23 - #- GROMACS-2024.1-foss-2023b.eb: - # options: - # # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 - # from-commit: 864017f724fcb4512c4d6fc0e91b2e593fe115b0 - #- GROMACS-2024.3-foss-2023b.eb: - # options: - # # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 - # from-commit: 864017f724fcb4512c4d6fc0e91b2e593fe115b0 - #- GROMACS-2024.4-foss-2023b.eb: - # options: - # # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 - # from-commit: 864017f724fcb4512c4d6fc0e91b2e593fe115b0 From a0ad42c520f505396b07a3ab6d43bd76e817c3c1 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Sat, 15 Nov 2025 20:06:40 +0100 Subject: [PATCH 6/8] remove easystack with weird filename --- .../a64fx/eessi-2023.06-eb-5.1.2-2023b.yml\342\200\216" | 5 ----- 1 file changed, 5 deletions(-) delete mode 100644 "easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-5.1.2-2023b.yml\342\200\216" diff --git "a/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-5.1.2-2023b.yml\342\200\216" "b/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-5.1.2-2023b.yml\342\200\216" deleted file mode 100644 index c684abaf75..0000000000 --- "a/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-5.1.2-2023b.yml\342\200\216" +++ /dev/null @@ -1,5 +0,0 @@ -easyconfigs: - - GROMACS-2024.4-foss-2023b.eb: - options: - # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 - from-commit: 2a45a80a9b50adc8954150a1101c81e692598b98 From 76a4ec9c53c00a90fbbde6cd959289ee1c1a03b6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Sat, 15 Nov 2025 20:07:00 +0100 Subject: [PATCH 7/8] readd easystack --- .../2023.06/a64fx/eessi-2023.06-eb-5.1.2-2023b.yml | 5 +++++ 1 file changed, 5 insertions(+) create mode 100644 easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-5.1.2-2023b.yml diff --git a/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-5.1.2-2023b.yml b/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-5.1.2-2023b.yml new file mode 100644 index 0000000000..c684abaf75 --- /dev/null +++ b/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-5.1.2-2023b.yml @@ -0,0 +1,5 @@ +easyconfigs: + - GROMACS-2024.4-foss-2023b.eb: + options: + # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 + from-commit: 2a45a80a9b50adc8954150a1101c81e692598b98 From 7a083929dd484fb7da726a87ece33580511aec22 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Sun, 16 Nov 2025 08:26:36 +0100 Subject: [PATCH 8/8] Add 2024.3 --- .../2023.06/a64fx/eessi-2023.06-eb-5.1.2-2023b.yml | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-5.1.2-2023b.yml b/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-5.1.2-2023b.yml index c684abaf75..9d58f7d5e8 100644 --- a/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-5.1.2-2023b.yml +++ b/easystacks/software.eessi.io/2023.06/a64fx/eessi-2023.06-eb-5.1.2-2023b.yml @@ -1,4 +1,8 @@ easyconfigs: + - GROMACS-2024.3-foss-2023b.eb: + options: + # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 + from-commit: 2a45a80a9b50adc8954150a1101c81e692598b98 - GROMACS-2024.4-foss-2023b.eb: options: # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548