class: center, middle, gray-background
Johan Hellsvik, PDC center for high performance computing, KTH Royal Institute of Technology, Sweden
Team and project: coderefinery.org
.left-column50[
- A hub for FAIR research software practices
- Since 2016, now phase 3 until 2025
- Currently funded by NeIC
- Training network
- Community
- We teach and co-organize
- Share lessons, video recordings, manuals
- All open source ]
.right-column50[
]
.center[
]
.cite[Heidi Seibold, CC-BY 4.0, https://twitter.com/HeidiBaya/status/1579385587865649153]
Similar projects: UNIVERSE-HPC, DIGITAL RESEARCH ACADEMY, INTERSECT, and probably many more ...
.left-column50[
- Introduction to version control: Git and GitHub for own projects
- Collaborative version control: Branching, pull/merge requests, forks, and collaboration.
- Reproducible research: Reproducible dependencies, environments, and computational steps.
- Social coding and open software: Software and data licensing and software citation.
- How to document your research software
- Reusable and reproducible Jupyter notebooks ]
.right-column50[
- Automated testing: Motivation, test design, and tools.
- Modular code development: Organizing projects as they grow from one screen-full to larger.
Tested in 9 online and 28 in-person workshops
- We reach over 500 persons/year
- Over 30 instructors/speakers
- Over 100 helpers/ exercise leaders ]
-
We teach topics which are .emph[helpful for researchers] and .emph[essential for RSEs].
-
Nordic RSE colleagues hang out and discuss on the CodeRefinery community chat
.center[
]
We use Sphinx/sphinx-lesson to build our lessons from Markdown.
.center[
]
.center[
]
You can try our lesson template
.center[
]
Results from post-workshop survey 2024
- Sent out to workshop participants from 2022 and 2023
- 129 answers
0.9 FTE (2 persons) + 10 persons in-kind + volunteers
Co-advertize and co-organize with us
-
Many partners with HPC involvement
-
Aalto University very active in inviting others to join HPC kickstart
-
ENCCS instructor training -> Materials based on CR train-the-trainer
-
NRIS (Norway) and LUMI (EuroHPC-JU) have adopted our training approach and material as template
-
We started sharing tools across borders at https://github.com/nordichpc
-
Teaching isn't a lecture anymore. It's more .emph[like a live TV production], which can be as interactive as people in a room.
-
.emph[Co-teaching] is a great way to onboard, get better quality, and reduce stress
-
.emph[Good enough practices] better than perfect practices not applied
-
Instead of "good for others": ".emph[good for your future you] and as side effect good for others"
-
.emph["bring your own classroom"] seems to be a way to scale
-
.emph[Installation instructions and on-boarding] become more important
-
We don't "see" classrooms -> .emph[feedback mechanism] in Q&A doc
-
Make exercises longer to .emph[give classrooms the chance to interact]
- Interactive, anonymous, parallel, async
- New question every 1-2 minutes!
- ASCII-graph feedback
We publish Q&A for each workshop: Example
.left-column50[
-
.emph[Communicate value] for volunteers and organizations
-
Research groups send their students to us instead of creating isolated material
-
.emph[More collaboration] with similar projects ("helper exchange program")
-
Governance is .emph[community-driven] ]
.right-column50[
-
Continue .emph[large-scale workshops]
-
Support .emph[local events]
-
More asynchronous content coupled with online events (".emph[flipped classroom] approach") ]
.center[
]
- Join our next workshop autumn 2024; follow our newsletter to get involved
- Tell your students and researchers about it
- Send one or more exercise teams or join as observer
- Use our material and give feedback
-
.emph[Joining is easier than organizing]: It is easier to bring 10% to an event than to organize the 100% yourself
-
.emph[Material exchange]: let's not reinvent the wheel
-
.emph[Train-the-trainer]: we can help you to get started
-
.emph[Community as test-bed]: let's try out new ideas together
.left-column60[
-
Chat with us: https://coderefinery.zulipchat.com (ask questions about coding or learn about new tools)
.right-column40[
]
-
How can skills taught and learned in CodeRefinery workshops be put to use for the field of computational materials science?
-
The National Academic Infrastructure for Supercomputing in Sweden (NAISS) caters for users of high performing computing resources at higher education institutes in Sweden.
-
The PDC center for higher permance computing, KTH, is part of NAISS. PDC is operating the Dardel HPE Cray EX supercomputer, equipped with AMD CPUs and GPUs
-
Staff at PDC collaborate with staff at other NAISS centers and the LUMI supercomputer. Expertise on one specific application program at one center, can be shared between centers.
-
The Relativistic Spin Polarized tookit (RSPt), a code for electronic structure calculations based on the Full-Potential Linear Muffin-Tin Orbital (FP-LMTO) method.
-
The Quantum ESPRESSO integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale
-
CP2K, a program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems.
-
For maintaining and installing (new versions) of materials theory codes on Dardel, we are mainly using the EasyBuild system.
-
A program that has been EasyBuilt and installed on Dardel can (often) be straightforwardly ported to a build for LUMI.
-
Vice versa, a build on LUMI can be ported for Dardel. The easyconfig build configuration for Elk on Dardel has been ported to LUMI.
-
Example: For the Elk electronic structure code, compare
- Dardel elk-9.2.12-cpeGNU-23.03.eb
- LUMI Elk-8.7.10-cpeGNU-22.12.eb
-
To build Elk 9.2.12 on Dardel under CPE 23.03
ml PDC/23.03 easybuild-user/4.8.2 eb elk-9.2.12-cpeGNU-23.03.eb --robot
Reference page: Installing software using EasyBuild
-
Example: Calculate the magnetic phase diagram of bcc Fe with the UppASD code for atomistic spin dynamics. Exercise instructions: Determination of Tc of a ferromagnetic material
-
Teaching material for UppASD has been extended and further developed in connection to an autumn school on UppASD in October 2022.
-
The material has been built with Sphinx/sphinx-lesson, edited in style and spirit of CodeRefinery lessons
-
Nvidia's GPUs and the CUDA framework, has been the dominating paradigm for GPU computing for ~15 years.
-
For AMD GPUs, the corresponding framework is heterogeneous interface for portability (HIP)
-
Many application programs need yet to be ported to GPU architecture
- Hang on to existing code base, or start from scratch?
- How to develop and maintain code for different backends (Nvidia, AMD, Intel, etc)?
- Porting projects requires a team with expertise in the domain field, general research software engineering, and selected GPU coding paradigms.
class: center, middle, inverse
.center[
]
Nordic RSE Conference
May 30 - 31, at Aalto University campus in Otaniemi, Espoo, Finland
https://nordic-rse.org/events/2024-in-person-conference/
- All text: CodeRefinery project, CC-BY 4.0
- Slide 3: H. Seibold, "6 helpful steps for reproducible research", CC-BY 4.0
- Slides 5, 8, 18: S. Wittke
- Slide 12: ATC tower, P. R. Miller, CC-BY 2.0
- Slide 12: Monitor setup, R. Darst
- Slide 12: Logos, (c) respective organizations
- All other images: CodeRefinery project, CC-BY 4.0