From 8b95ff2a8509cbe3171f23a860d0fa9cbca81794 Mon Sep 17 00:00:00 2001 From: crivella Date: Thu, 11 Dec 2025 16:15:18 +0100 Subject: [PATCH 1/5] Add `acpype` to `foss/2023a` --- .../2023.06/eessi-2023.06-eb-5.2.0-2023a.yml | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml index fffb64ac5c..39bdd65e82 100644 --- a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml +++ b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml @@ -1,2 +1,6 @@ easyconfigs: - jupyterlmod-4.0.3-GCCcore-12.3.0.eb + - acpype-2023.10.27-foss-2023a.eb: + options: + # see https://github.com/easybuilders/easybuild-easyblocks/pull/4045 + include-easyblocks-from-commit: 4e35f4d7352e9eca84f8d3154b18bd62cc48700b From 34b613a15961f656ab90e0950166e444646cb6d7 Mon Sep 17 00:00:00 2001 From: crivella Date: Tue, 27 Jan 2026 12:52:26 +0100 Subject: [PATCH 2/5] Move to latest commit in PR --- .../software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml index 39bdd65e82..245d72e65a 100644 --- a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml +++ b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml @@ -3,4 +3,4 @@ easyconfigs: - acpype-2023.10.27-foss-2023a.eb: options: # see https://github.com/easybuilders/easybuild-easyblocks/pull/4045 - include-easyblocks-from-commit: 4e35f4d7352e9eca84f8d3154b18bd62cc48700b + include-easyblocks-from-commit: b0aef6d87f3b102a29f53c875e1c69b789f16a33 From 4ca6d02b41da6a36589a617a8d4e30b34d0aa4cd Mon Sep 17 00:00:00 2001 From: Davide Grassano <34096612+Crivella@users.noreply.github.com> Date: Tue, 27 Jan 2026 16:49:27 +0100 Subject: [PATCH 3/5] Update easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml Co-authored-by: Caspar van Leeuwen <33718780+casparvl@users.noreply.github.com> --- .../software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml index 245d72e65a..27ec305bf9 100644 --- a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml +++ b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml @@ -1,6 +1,7 @@ easyconfigs: - jupyterlmod-4.0.3-GCCcore-12.3.0.eb - - acpype-2023.10.27-foss-2023a.eb: + - AmberTools-23.6-foss-2023a.eb: options: # see https://github.com/easybuilders/easybuild-easyblocks/pull/4045 include-easyblocks-from-commit: b0aef6d87f3b102a29f53c875e1c69b789f16a33 + - acpype-2023.10.27-foss-2023a.eb: From ccc20db9dbe8b20e0d95d18afbbd408296320ff7 Mon Sep 17 00:00:00 2001 From: crivella Date: Fri, 30 Jan 2026 20:33:45 +0100 Subject: [PATCH 4/5] Add fix for AmberTools on arm systems --- .../software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml index 27ec305bf9..977161bf70 100644 --- a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml +++ b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml @@ -4,4 +4,6 @@ easyconfigs: options: # see https://github.com/easybuilders/easybuild-easyblocks/pull/4045 include-easyblocks-from-commit: b0aef6d87f3b102a29f53c875e1c69b789f16a33 + # see https://github.com/easybuilders/easybuild-easyconfigs/pull/25193 + from-commit: f97ac13b2d4290c505aaa6532fdedebb4f629834 - acpype-2023.10.27-foss-2023a.eb: From 744c0eb7cacf5e27a70ff37d469bb1b7f51143db Mon Sep 17 00:00:00 2001 From: crivella Date: Thu, 5 Feb 2026 17:48:50 +0100 Subject: [PATCH 5/5] Add fix for building OpenBabel on non-x86 systems --- .../2023.06/eessi-2023.06-eb-5.2.0-2023a.yml | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml index 977161bf70..f6cdfe778a 100644 --- a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml +++ b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.2.0-2023a.yml @@ -6,4 +6,8 @@ easyconfigs: include-easyblocks-from-commit: b0aef6d87f3b102a29f53c875e1c69b789f16a33 # see https://github.com/easybuilders/easybuild-easyconfigs/pull/25193 from-commit: f97ac13b2d4290c505aaa6532fdedebb4f629834 + - OpenBabel-3.1.1-gompi-2023a.eb: + options: + # see https://github.com/easybuilders/easybuild-easyconfigs/pull/25222 + from-commit: 2cfa02201ace74011464cd53adaa98abe8b046fc - acpype-2023.10.27-foss-2023a.eb: