M Irrgang
Software Developer at Lawrence Livermore National Laboratory
United States
Summary
🤩
Rockstar🎓
Top SchoolM Irrgang is a software developer with 15 years of experience building high-performance scientific software that ties Python, C, and C++ to modern HPC environments. Currently at Lawrence Livermore National Laboratory, he focuses on mapping complex molecular simulation workflows to heterogeneous supercomputing resources while advancing a public API for GROMACS to enable high-performance Python bindings and C++ extensibility. His background in AMO physics and materials science (PhD) informs published computational research on micro/nanoscale thermodynamics and a pragmatic approach to reproducible research. A strong open-source contributor, he has improved core projects like NumPy and integrated GROMACS and py-gmxapi into Spack packaging and CI, demonstrating both deep algorithmic understanding and DevOps fluency. He prefers collaborative, team-based problem solving and brings systems-level experience from earlier Unix and cluster administration roles that helps bridge research code and production HPC. Colleagues rely on him to turn nuanced computational science requirements into reliable, extensible software that scales.
15 years of coding experience
13 years of employment as a software developer
Doctor of Philosophy (PhD), Materials Science, Doctor of Philosophy (PhD), Materials Science at University of MichiganBachelor of Science (B.S.), Physics, Bachelor of Science (B.S.), Physics at The University of Texas at Austin
Github Skills (26)
unit-testing10
set-operations10
python10
operation10
testing10
software-update10
cmake10
array-merge10
cicd10
numpy10
in-app-updates10
package10
array-comparison10
array-iterator10
updater10
Programming languages (7)
Github contributions (5)
gromacs/gromacs
Dec 2016 - Jan 2023
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
Role in this project:
Back-end Developer & DevOps Engineer
Back-end Developer & DevOps EngineerContributions:620 commits in 6 years 2 months
Contributions summary:M's commits primarily focused on enhancing the GROMACS documentation, particularly by incorporating documentation for the gmxapi Python package, which allows Python-based simulation and analysis. They integrated the documentation from the gmxapi project and updated the documentation layout, showcasing a dedication to improving user-facing documentation. Furthermore, the user contributed to the CI infrastructure, including improvements to the Docker image build scripts and GitLab CI pipeline configuration for more reliable test and build executions.
gromacspythonissue-trackinggitlabmolecular
spack/spack
Feb 2021 - Feb 2021
A flexible package manager that supports multiple versions, configurations, platforms, and compilers.
Role in this project:Backend Developer & Automation Engineer
Backend Developer & Automation EngineerContributions:27 reviews, 2 commits, 6 PRs in 1 day
Contributions summary:M primarily contributed to the GROMACS package within Spack. Their work involved updating the GROMACS package definition with new dependencies, build configurations, and build systems. They also implemented compiler filters to ensure correct build toolchain references. Additionally, the user added a new package `py-gmxapi` with multiple commits, including bug fixes, test structure updates and dependency adjustments.
compilerspythonradiussplatformslinux
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