From d801111f379d7764be5d18310ba7edc2256a3757 Mon Sep 17 00:00:00 2001 From: Richard Top Date: Sat, 29 Mar 2025 08:51:46 +0000 Subject: [PATCH 1/4] {2023.06}[2023a,grace] Apps from EB 4.9.0 2023a easystack --- .../grace/eessi-2023.06-eb-4.9.4-2023a.yml | 41 +++++++++++++++++++ 1 file changed, 41 insertions(+) diff --git a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2023a.yml b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2023a.yml index 6102779905..25a7fc4adc 100644 --- a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2023a.yml +++ b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2023a.yml @@ -27,3 +27,44 @@ easyconfigs: - ALL-0.9.2-foss-2023a.eb - CDO-2.2.2-gompi-2023a.eb - BWA-0.7.17-20220923-GCCcore-12.3.0.eb + - METIS-5.1.0-GCCcore-12.3.0.eb + - SCOTCH-7.0.3-gompi-2023a.eb + - CGAL-5.6-GCCcore-12.3.0.eb + - ParaView-5.11.2-foss-2023a.eb + - gnuplot-5.4.8-GCCcore-12.3.0.eb + - ESPResSo-4.2.1-foss-2023a.eb + - Rivet-3.1.9-gompi-2023a-HepMC3-3.2.6.eb + - Pillow-10.0.0-GCCcore-12.3.0.eb + - sympy-1.12-gfbf-2023a.eb + - networkx-3.1-gfbf-2023a.eb + - expecttest-0.1.5-GCCcore-12.3.0.eb + - PyYAML-6.0-GCCcore-12.3.0.eb + - pytest-flakefinder-1.1.0-GCCcore-12.3.0.eb + - pytest-rerunfailures-12.0-GCCcore-12.3.0.eb + - pytest-shard-0.1.2-GCCcore-12.3.0.eb + - scikit-learn-1.3.1-gfbf-2023a.eb + - snakemake-8.4.2-foss-2023a.eb + - LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb + - PyTorch-2.1.2-foss-2023a.eb + - matplotlib-3.7.2-gfbf-2023a.eb + - PyQt5-5.15.10-GCCcore-12.3.0.eb + - Pillow-SIMD-9.5.0-GCCcore-12.3.0.eb + - dask-2023.9.2-foss-2023a.eb + - JupyterNotebook-7.0.2-GCCcore-12.3.0.eb + - ImageMagick-7.1.1-15-GCCcore-12.3.0.eb + - Z3-4.12.2-GCCcore-12.3.0.eb + - PyOpenGL-3.1.7-GCCcore-12.3.0.eb + - OpenJPEG-2.5.0-GCCcore-12.3.0.eb + - Highway-1.0.4-GCCcore-12.3.0.eb + - ELPA-2023.05.001-foss-2023a.eb + - libxc-6.2.2-GCC-12.3.0.eb + - SuperLU_DIST-8.1.2-foss-2023a.eb + - PETSc-3.20.3-foss-2023a.eb + - MODFLOW-6.4.4-foss-2023a.eb + - NLopt-2.7.1-GCCcore-12.3.0.eb + - nettle-3.9.1-GCCcore-12.3.0.eb + - Xvfb-21.1.8-GCCcore-12.3.0.eb + - libsndfile-1.2.2-GCCcore-12.3.0.eb + - PostgreSQL-16.1-GCCcore-12.3.0.eb + - ImageMagick-7.1.1-15-GCCcore-12.3.0.eb + - GDAL-3.7.1-foss-2023a.eb From b8f73ad015c9fb0608827d7776653b4fb7a3a560 Mon Sep 17 00:00:00 2001 From: Richard Top Date: Sat, 29 Mar 2025 12:15:22 +0000 Subject: [PATCH 2/4] Added Boost.MPI to fix source fetch failure --- .../2023.06/grace/eessi-2023.06-eb-4.9.4-2023a.yml | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2023a.yml b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2023a.yml index 25a7fc4adc..5d40439bfc 100644 --- a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2023a.yml +++ b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2023a.yml @@ -32,6 +32,12 @@ easyconfigs: - CGAL-5.6-GCCcore-12.3.0.eb - ParaView-5.11.2-foss-2023a.eb - gnuplot-5.4.8-GCCcore-12.3.0.eb + - Boost.MPI-1.82.0-gompi-2023a.eb: + options: + # source URLs for Boost.MPI have changed, corresponding PR is + # https://github.com/easybuilders/easybuild-easyconfigs/pull/22240 + # Boost.MPI is a dependency of ESPResSo + from-commit: e610fe1ac5393d1de668a466fdaaea74c580ee03 - ESPResSo-4.2.1-foss-2023a.eb - Rivet-3.1.9-gompi-2023a-HepMC3-3.2.6.eb - Pillow-10.0.0-GCCcore-12.3.0.eb From db0eb97722b73730a7ed85d2465fe0f9863a0327 Mon Sep 17 00:00:00 2001 From: Richard Top Date: Mon, 31 Mar 2025 08:13:26 +0000 Subject: [PATCH 3/4] added from-commit to MUMPS --- .../2023.06/grace/eessi-2023.06-eb-4.9.4-2023a.yml | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2023a.yml b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2023a.yml index 5d40439bfc..23374e9460 100644 --- a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2023a.yml +++ b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2023a.yml @@ -49,6 +49,12 @@ easyconfigs: - pytest-rerunfailures-12.0-GCCcore-12.3.0.eb - pytest-shard-0.1.2-GCCcore-12.3.0.eb - scikit-learn-1.3.1-gfbf-2023a.eb + - MUMPS-5.6.1-foss-2023a-metis.eb: + options: + # source URLs for MUMP Shave changed, corresponding PR is + # https://github.com/easybuilders/easybuild-easyconfigs/pull/22582 + # MUMPS is a dependency of snakemake + from-commit: 0437ff1ad34283398f55d4a6e01e6540b1ae9688 - snakemake-8.4.2-foss-2023a.eb - LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb - PyTorch-2.1.2-foss-2023a.eb From 4d989f0102030c23a8d55c307c23278b5a878f5a Mon Sep 17 00:00:00 2001 From: Richard Top Date: Mon, 31 Mar 2025 08:21:53 +0000 Subject: [PATCH 4/4] limited the list of packages to be built with PR 932 --- .../grace/eessi-2023.06-eb-4.9.4-2023a.yml | 25 +------------------ 1 file changed, 1 insertion(+), 24 deletions(-) diff --git a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2023a.yml b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2023a.yml index 23374e9460..c67e751cf3 100644 --- a/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2023a.yml +++ b/easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2023a.yml @@ -51,32 +51,9 @@ easyconfigs: - scikit-learn-1.3.1-gfbf-2023a.eb - MUMPS-5.6.1-foss-2023a-metis.eb: options: - # source URLs for MUMP Shave changed, corresponding PR is + # source URLs for MUMPS have changed, corresponding PR is # https://github.com/easybuilders/easybuild-easyconfigs/pull/22582 # MUMPS is a dependency of snakemake from-commit: 0437ff1ad34283398f55d4a6e01e6540b1ae9688 - snakemake-8.4.2-foss-2023a.eb - LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb - - PyTorch-2.1.2-foss-2023a.eb - - matplotlib-3.7.2-gfbf-2023a.eb - - PyQt5-5.15.10-GCCcore-12.3.0.eb - - Pillow-SIMD-9.5.0-GCCcore-12.3.0.eb - - dask-2023.9.2-foss-2023a.eb - - JupyterNotebook-7.0.2-GCCcore-12.3.0.eb - - ImageMagick-7.1.1-15-GCCcore-12.3.0.eb - - Z3-4.12.2-GCCcore-12.3.0.eb - - PyOpenGL-3.1.7-GCCcore-12.3.0.eb - - OpenJPEG-2.5.0-GCCcore-12.3.0.eb - - Highway-1.0.4-GCCcore-12.3.0.eb - - ELPA-2023.05.001-foss-2023a.eb - - libxc-6.2.2-GCC-12.3.0.eb - - SuperLU_DIST-8.1.2-foss-2023a.eb - - PETSc-3.20.3-foss-2023a.eb - - MODFLOW-6.4.4-foss-2023a.eb - - NLopt-2.7.1-GCCcore-12.3.0.eb - - nettle-3.9.1-GCCcore-12.3.0.eb - - Xvfb-21.1.8-GCCcore-12.3.0.eb - - libsndfile-1.2.2-GCCcore-12.3.0.eb - - PostgreSQL-16.1-GCCcore-12.3.0.eb - - ImageMagick-7.1.1-15-GCCcore-12.3.0.eb - - GDAL-3.7.1-foss-2023a.eb