{2023.06}[2023a] RDKit v2024.03.3

[Crivella]

Add RDKit to 2023a

edit:

2 out of 91 required modules missing:

* Boost.Python/1.82.0-GCC-12.3.0 (Boost.Python-1.82.0-GCC-12.3.0.eb)
* RDKit/2024.03.3-foss-2023a (RDKit-2024.03.3-foss-2023a.eb)

[boegel]

lgtm

[boegel]

bot: build repo:eessi.io-2023.06-software instance:eessi-bot-mc-aws for:arch=x86_64/amd/zen2
bot: build repo:eessi.io-2023.06-software instance:eessi-bot-jsc for:arch=aarch64/nvidia/grace
bot: build repo:eessi.io-2023.06-software instance:eessi-bot-deucalion for:arch=aarch64/a64fx

[eessi-bot-aws]

New job on instance eessi-bot-mc-aws for repository eessi.io-2023.06-software
Building on: amd-zen2
Building for: x86_64/amd/zen2
Job dir: /project/def-users/SHARED/jobs/2026.01/pr_1365/124542

date	job status	comment
Jan 24 13:58:26 UTC 2026	submitted	job id 124542 awaits release by job manager
Jan 24 13:59:27 UTC 2026	released	job awaits launch by Slurm scheduler
Jan 24 14:05:30 UTC 2026	running	job 124542 is running
Jan 24 14:45:17 UTC 2026	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file slurm-124542.out ✅ no message matching FATAL: ✅ no message matching ERROR: ✅ no message matching FAILED: ✅ no message matching required modules missing: ✅ found message(s) matching No missing installations ✅ found message matching .tar.* created! Artefacts eessi-2023.06-software-linux-x86_64-amd-zen2-17692656510.tar.zst size: 57 MiB (59930435 bytes) entries: 19010 modules under 2023.06/software/linux/x86_64/amd/zen2/modules/all Boost.Python/1.82.0-GCC-12.3.0.lua RDKit/2024.03.3-foss-2023a.lua software under 2023.06/software/linux/x86_64/amd/zen2/software Boost.Python/1.82.0-GCC-12.3.0 RDKit/2024.03.3-foss-2023a reprod directories under 2023.06/software/linux/x86_64/amd/zen2/reprod no reprod directories in tarball other under 2023.06/software/linux/x86_64/amd/zen2 no other files in tarball
Jan 24 14:45:17 UTC 2026	test result	😁 SUCCESS (click triangle for details) ReFrame Summary [ OK ] ( 1/10) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_node /aeb2d9df @BotBuildTests:x86-64-zen2+default P: perf: 447.43 timesteps/s (r:0, l:None, u:None) [ OK ] ( 2/10) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_node /04ff9ece @BotBuildTests:x86-64-zen2+default P: perf: 454.875 timesteps/s (r:0, l:None, u:None) [ OK ] ( 3/10) EESSI_OSU_coll %benchmark_info=mpi.collective.osu_allreduce %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node %device_type=cpu /775175bf @BotBuildTests:x86-64-zen2+default P: latency: 2.62 us (r:0, l:None, u:None) [ OK ] ( 4/10) EESSI_OSU_coll %benchmark_info=mpi.collective.osu_allreduce %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node %device_type=cpu /52707c40 @BotBuildTests:x86-64-zen2+default P: latency: 2.85 us (r:0, l:None, u:None) [ OK ] ( 5/10) EESSI_OSU_coll %benchmark_info=mpi.collective.osu_alltoall %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node %device_type=cpu /b1aacda9 @BotBuildTests:x86-64-zen2+default P: latency: 6.34 us (r:0, l:None, u:None) [ OK ] ( 6/10) EESSI_OSU_coll %benchmark_info=mpi.collective.osu_alltoall %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node %device_type=cpu /c6bad193 @BotBuildTests:x86-64-zen2+default P: latency: 8.39 us (r:0, l:None, u:None) [ OK ] ( 7/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_latency %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node /15cad6c4 @BotBuildTests:x86-64-zen2+default P: latency: 0.73 us (r:0, l:None, u:None) [ OK ] ( 8/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_latency %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node /6672deda @BotBuildTests:x86-64-zen2+default P: latency: 0.76 us (r:0, l:None, u:None) [ OK ] ( 9/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_bw %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node /2a9a47b1 @BotBuildTests:x86-64-zen2+default P: bandwidth: 6388.09 MB/s (r:0, l:None, u:None) [ OK ] (10/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_bw %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node /1b24ab8e @BotBuildTests:x86-64-zen2+default P: bandwidth: 6420.94 MB/s (r:0, l:None, u:None) [ PASSED ] Ran 10/10 test case(s) from 10 check(s) (0 failure(s), 0 skipped, 0 aborted) Details ✅ job output file slurm-124542.out ✅ no message matching ERROR: ✅ no message matching [\s*FAILED\s*].*Ran .* test case

[eessi-bot-deucalion]

New job on instance eessi-bot-deucalion for repository eessi.io-2023.06-software
Building on: a64fx
Building for: aarch64/a64fx
Job dir: /home/eessibot/new-bot/jobs/2026.01/pr_1365/876856

date	job status	comment
Jan 24 13:58:30 UTC 2026	submitted	job id 876856 awaits release by job manager
Jan 24 13:59:33 UTC 2026	released	job awaits launch by Slurm scheduler
Jan 24 14:00:36 UTC 2026	running	job 876856 is running
Jan 24 15:34:08 UTC 2026	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file slurm-876856.out ✅ no message matching FATAL: ✅ no message matching ERROR: ✅ no message matching FAILED: ✅ no message matching required modules missing: ✅ found message(s) matching No missing installations ✅ found message matching .tar.* created! Artefacts eessi-2023.06-software-linux-aarch64-a64fx-17692684360.tar.zst size: 56 MiB (59192303 bytes) entries: 19010 modules under 2023.06/software/linux/aarch64/a64fx/modules/all Boost.Python/1.82.0-GCC-12.3.0.lua RDKit/2024.03.3-foss-2023a.lua software under 2023.06/software/linux/aarch64/a64fx/software Boost.Python/1.82.0-GCC-12.3.0 RDKit/2024.03.3-foss-2023a reprod directories under 2023.06/software/linux/aarch64/a64fx/reprod no reprod directories in tarball other under 2023.06/software/linux/aarch64/a64fx no other files in tarball
Jan 24 15:34:08 UTC 2026	test result	😁 SUCCESS (click triangle for details) ReFrame Summary [ SKIP ] ( 1/10) Skipping test: nodes in this partition only have 30720 MiB memory available (per node) according to the current ReFrame configuration, but 49152 MiB is needed [ SKIP ] ( 2/10) Skipping test: nodes in this partition only have 30720 MiB memory available (per node) according to the current ReFrame configuration, but 49152 MiB is needed [ SKIP ] ( 3/10) Skipping test: nodes in this partition only have 30720 MiB memory available (per node) according to the current ReFrame configuration, but 49152 MiB is needed [ SKIP ] ( 4/10) Skipping test: nodes in this partition only have 30720 MiB memory available (per node) according to the current ReFrame configuration, but 49152 MiB is needed [ OK ] ( 5/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_latency %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node /15cad6c4 @BotBuildTests:a64fx+default P: latency: 1.65 us (r:0, l:None, u:None) [ OK ] ( 6/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_latency %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node /6672deda @BotBuildTests:a64fx+default P: latency: 1.76 us (r:0, l:None, u:None) [ OK ] ( 7/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_bw %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node /2a9a47b1 @BotBuildTests:a64fx+default P: bandwidth: 8794.28 MB/s (r:0, l:None, u:None) [ OK ] ( 8/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_bw %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node /1b24ab8e @BotBuildTests:a64fx+default P: bandwidth: 8749.63 MB/s (r:0, l:None, u:None) [ OK ] ( 9/10) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_node /aeb2d9df @BotBuildTests:a64fx+default P: perf: 524.386 timesteps/s (r:0, l:None, u:None) [ OK ] (10/10) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_node /04ff9ece @BotBuildTests:a64fx+default P: perf: 581.87 timesteps/s (r:0, l:None, u:None) [ PASSED ] Ran 6/10 test case(s) from 10 check(s) (0 failure(s), 4 skipped, 0 aborted) Details ✅ job output file slurm-876856.out ✅ no message matching ERROR: ✅ no message matching [\s*FAILED\s*].*Ran .* test case

[eessi-bot-jsc]

New job on instance eessi-bot-jsc for repository eessi.io-2023.06-software
Building on: nvidia-grace
Building for: aarch64/nvidia/grace
Job dir: /p/project1/ceasybuilders/eessibot/jobs/2026.01/pr_1365/14391403

date	job status	comment
Jan 24 13:58:30 UTC 2026	submitted	job id 14391403 awaits release by job manager
Jan 24 13:58:52 UTC 2026	released	job awaits launch by Slurm scheduler
Jan 24 13:59:55 UTC 2026	running	job 14391403 is running
Jan 24 14:34:59 UTC 2026	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file slurm-14391403.out ✅ no message matching FATAL: ✅ no message matching ERROR: ✅ no message matching FAILED: ✅ no message matching required modules missing: ✅ found message(s) matching No missing installations ✅ found message matching .tar.* created! Artefacts eessi-2023.06-software-linux-aarch64-nvidia-grace-17692644630.tar.gz size: 67 MiB (70700497 bytes) entries: 19010 modules under 2023.06/software/linux/aarch64/nvidia/grace/modules/all Boost.Python/1.82.0-GCC-12.3.0.lua RDKit/2024.03.3-foss-2023a.lua software under 2023.06/software/linux/aarch64/nvidia/grace/software Boost.Python/1.82.0-GCC-12.3.0 RDKit/2024.03.3-foss-2023a reprod directories under 2023.06/software/linux/aarch64/nvidia/grace/reprod no reprod directories in tarball other under 2023.06/software/linux/aarch64/nvidia/grace no other files in tarball
Jan 24 14:34:59 UTC 2026	test result	😁 SUCCESS (click triangle for details) ReFrame Summary [ SKIP ] ( 1/28) Skipping GPU test : only 1 GPU available for this test case [ SKIP ] ( 2/28) Skipping GPU test : only 1 GPU available for this test case [ SKIP ] ( 3/28) Skipping GPU test : only 1 GPU available for this test case [ SKIP ] ( 4/28) Skipping GPU test : only 1 GPU available for this test case [ SKIP ] ( 5/28) Skipping GPU test : only 1 GPU available for this test case [ SKIP ] ( 6/28) Skipping GPU test : only 1 GPU available for this test case [ SKIP ] ( 7/28) Skipping GPU test : only 1 GPU available for this test case [ SKIP ] ( 8/28) Skipping GPU test : only 1 GPU available for this test case [ OK ] ( 9/28) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_node /1f2ca7c1 @BotBuildTests:aarch64-nvidia-grace+default P: perf: 7130.785 timesteps/s (r:0, l:None, u:None) [ OK ] (10/28) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_node /aeb2d9df @BotBuildTests:aarch64-nvidia-grace+default P: perf: 1578.678 timesteps/s (r:0, l:None, u:None) [ OK ] (11/28) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_node /04ff9ece @BotBuildTests:aarch64-nvidia-grace+default P: perf: 1527.209 timesteps/s (r:0, l:None, u:None) [ OK ] (12/28) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_node /b22a48f5 @BotBuildTests:aarch64-nvidia-grace+default P: perf: 1498.173 timesteps/s (r:0, l:None, u:None) [ OK ] (13/28) EESSI_OSU_coll %benchmark_info=mpi.collective.osu_allreduce %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node %device_type=cpu /775175bf @BotBuildTests:aarch64-nvidia-grace+default P: latency: 4.75 us (r:0, l:None, u:None) [ OK ] (14/28) EESSI_OSU_coll %benchmark_info=mpi.collective.osu_allreduce %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node %device_type=cpu /52707c40 @BotBuildTests:aarch64-nvidia-grace+default P: latency: 4.71 us (r:0, l:None, u:None) [ OK ] (15/28) EESSI_OSU_coll %benchmark_info=mpi.collective.osu_allreduce %module_name=OSU-Micro-Benchmarks/7.5-gompi-2023b-CUDA-12.4.0 %scale=1_node %device_type=cpu /95ac9526 @BotBuildTests:aarch64-nvidia-grace+default P: latency: 5.3 us (r:0, l:None, u:None) [ OK ] (16/28) EESSI_OSU_coll %benchmark_info=mpi.collective.osu_allreduce %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023a-CUDA-12.1.1 %scale=1_node %device_type=cpu /1cff5d41 @BotBuildTests:aarch64-nvidia-grace+default P: latency: 4.92 us (r:0, l:None, u:None) [ OK ] (17/28) EESSI_OSU_coll %benchmark_info=mpi.collective.osu_alltoall %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node %device_type=cpu /b1aacda9 @BotBuildTests:aarch64-nvidia-grace+default P: latency: 6.97 us (r:0, l:None, u:None) [ OK ] (18/28) EESSI_OSU_coll %benchmark_info=mpi.collective.osu_alltoall %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node %device_type=cpu /c6bad193 @BotBuildTests:aarch64-nvidia-grace+default P: latency: 6.91 us (r:0, l:None, u:None) [ OK ] (19/28) EESSI_OSU_coll %benchmark_info=mpi.collective.osu_alltoall %module_name=OSU-Micro-Benchmarks/7.5-gompi-2023b-CUDA-12.4.0 %scale=1_node %device_type=cpu /0edb8a95 @BotBuildTests:aarch64-nvidia-grace+default P: latency: 8.51 us (r:0, l:None, u:None) [ OK ] (20/28) EESSI_OSU_coll %benchmark_info=mpi.collective.osu_alltoall %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023a-CUDA-12.1.1 %scale=1_node %device_type=cpu /b2ab2213 @BotBuildTests:aarch64-nvidia-grace+default P: latency: 8.39 us (r:0, l:None, u:None) [ OK ] (21/28) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_latency %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node /15cad6c4 @BotBuildTests:aarch64-nvidia-grace+default P: latency: 0.47 us (r:0, l:None, u:None) [ OK ] (22/28) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_latency %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node /6672deda @BotBuildTests:aarch64-nvidia-grace+default P: latency: 0.47 us (r:0, l:None, u:None) [ OK ] (23/28) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_latency %module_name=OSU-Micro-Benchmarks/7.5-gompi-2023b-CUDA-12.4.0 %scale=1_node /8ec94746 @BotBuildTests:aarch64-nvidia-grace+default P: latency: 0.53 us (r:0, l:None, u:None) [ OK ] (24/28) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_latency %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023a-CUDA-12.1.1 %scale=1_node /1a3a497b @BotBuildTests:aarch64-nvidia-grace+default P: latency: 0.52 us (r:0, l:None, u:None) [ OK ] (25/28) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_bw %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node /2a9a47b1 @BotBuildTests:aarch64-nvidia-grace+default P: bandwidth: 40523.27 MB/s (r:0, l:None, u:None) [ OK ] (26/28) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_bw %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node /1b24ab8e @BotBuildTests:aarch64-nvidia-grace+default P: bandwidth: 40129.39 MB/s (r:0, l:None, u:None) [ OK ] (27/28) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_bw %module_name=OSU-Micro-Benchmarks/7.5-gompi-2023b-CUDA-12.4.0 %scale=1_node /c9ca6dc1 @BotBuildTests:aarch64-nvidia-grace+default P: bandwidth: 42815.74 MB/s (r:0, l:None, u:None) [ OK ] (28/28) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_bw %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023a-CUDA-12.1.1 %scale=1_node /17289b2f @BotBuildTests:aarch64-nvidia-grace+default P: bandwidth: 42604.57 MB/s (r:0, l:None, u:None) [ PASSED ] Ran 20/28 test case(s) from 28 check(s) (0 failure(s), 8 skipped, 0 aborted) Details ✅ job output file slurm-14391403.out ✅ no message matching ERROR: ✅ no message matching [\s*FAILED\s*].*Ran .* test case