Spack Working Group @ SDSC - Meeting - 2023/09/22

[mkandes]

Attendance

• Marty Kandes
• Mahidahr Tatineni
• Subhashini Sivagnanam
• Jerry Greenberg
• Nicole Wolter
• Yuwu Chen
• Trevor Cooper
• Fernando Garzon

Agenda

1. Announcements

• Latest Spack Release: v0.20.1 (2023/07/10)
• Next Meeting - Friday, October 6th
• Next Documentation Tutorial: How to create a pull request

2. Open issues

Ready to close:

• ZEN-29944/ZEN-26289: PKG/SPEC - expanse/0.17.3/gpu/b - User requested GROMACS 2022.3 #100
• TSCC2 - Create pull request(s) to merge tscc/0.17.3/cpu and tscc/0.17.3/gpu into sdsc/spack repo #107

Ready for testing:

• ATS-2095/ZEN-30304 - expanse/0.17.3/gpu/b - Missing LAMMPS GPU (example application) #56
• SDSC: PKG - expanse/0.17.3/gpu/b - Missing Amber GPU(example application) #50

Open:

• https://hpc-sdsc.atlassian.net/browse/TSC-322

Open runtime problems:

• SDSC: PKG - expanse/0.17.3/cpu/b - Missing NEURON (example application) #61

Open build problems:

• SDSC: PKG - expanse/0.17.3/cpu/b - Missing gaussian (example application) #37
• SDSC: PKG - expanse/0.17.3/gpu/b - Missing gaussian (example application) #57

Create and test package and/or spec build script:

• SDSC: PKG - expanse/0.17.3/cpu/b - Missing Abaqus 2018, 2021 (example application) #32
• XUP-155152: SPEC - expanse/0.17.3/cpu/b - FEniCS - Install FEniCS #65
• XUP-165363: PKG/SPEC - expanse/0.17.3/cpu/b - julia/intel-mkl - Install intel-mkl with threads=openmp to serve as a dependency for Julia #64
• ZEN-27471: PKG/SPEC - sdsc-0.17.3 - Update VASP to support v6.4.x #51
• ZEN-28503: PKG/SPEC - expanse/0.17.3/cpu/b - Update VisIt package to include v3.1.4 and create build spec #87

Create documentation:

• XUP-149732: DOC - Create documentation for how to setup 'shared' Spack instances #66
• SDSC: DOC - Create initial drafts of README.md and CONTRIBUTING.md #85

New:

• ZEN-30362: SPEC - expanse/0.17.3/gpu/b - User requires CUB #106
• ATS-3055: PKG - Update RELION package to support deployment with GUI #105

3. Upcoming work and/or development issues

• Create a dev & test spack instance(s) based on a subset of the the expanse/0.17.3/cpu and expanse/0.17.3/gpu instances
• Create and start build out of a sdsc/spack spack-0.20.1 deployment branch for Expanse and TSSC2
• Investigate creating a build cache on Jetstream2; may allow us to deploy more quickly during system maintenance

References:

[mkandes]

Still need to deploy [email protected] into expanse/0.17.3/cpu/b - #100

[mkandes]

Revisit module naming scheme for Spack instances?

[mkandes]

Check ownership permissions for protected packages (e.g., vasp) on Expanse vs. TSCC2. How will this be impacted by user:group ownership changes on TSCC2? https://hpc-sdsc.atlassian.net/browse/TSC-322