Software

eOn

Long timescale dynamics for rare event simulations. Lead maintainer. Rewrote the architecture from the ground up: RPC-based potential interface (rgpot), meson build system, struct-based configuration, CLI with runtime feature detection, ASV performance benchmarking. Integrated GP saddle searches, Hessian-enhanced CI-NEB, and metatomic ML potentials.

Site | GitHub | GP saddle paper

metatensor

Shared data format for atomistic ML. Contributor at EPFL labCOSMO. Implemented DLPack support (zero-copy tensor interchange between PyTorch, NumPy, and Rust), device-aware execution, and the Rust core.

Docs | GitHub | Paper (JCP)

f2py (NumPy)

Fortran-to-Python interface generator. Maintainer with commit rights. GSoC mentor. Derived type support, CLI modernization, meson build.

Docs | Blog

LFortran

Interactive LLVM-based Fortran compiler. GSoC 2021 student developer (compile-time intrinsic functions), then GSoC 2022-2023 mentor. Secured NumFOCUS Small Development Grants and a Google Season of Docs grant for SciPy compilation and documentation work.

Site | FortranCon talk

d-SEAMS

C++/Lua engine for structural analysis of molecular trajectories. Creator. Ice polymorph classification via Voronoi tessellation and Steinhardt order parameters. NumFOCUS-funded.

Site | GitHub | JOSS | Paper

wailord

ORCA quantum chemistry parsers and workflow automation. Creator.

Site | GitHub | PyPI | SciPyCon paper

HiGHS / SciPy optimization

Added the meson build system to HiGHS, the Beale-Orchard-Hays Prize-winning LP/MIP solver. Built the highspy pybind11 bindings and integrated them into SciPy, replacing the legacy Cython wrappers. Every call to scipy.optimize.linprog and scipy.optimize.milp now uses this integration. Also initiated PRIMA (derivative-free constrained optimization) integration into SciPy using the same subproject approach.

SciPy PR (highspy) | SciPy PR (re-integration) | HiGHS meson PR

OpenBLAS (meson port)

Ported OpenBLAS to the meson build system and added it to the WrapDB, making it available as a subproject for any meson-based project. Added LAPACK build support and maintained the wrap through upstream releases. OpenBLAS provides the default BLAS/LAPACK backend for NumPy and SciPy.

WrapDB PR | LAPACK PR | Fork

asv (Airspeed Velocity)

Performance benchmarking for Python projects. Co-maintainer. Refactored the runner architecture (asv_runner), added py-rattler solver support, managed multiple releases, and built asv-perch (GitHub Action for benchmark PR comments).

Docs | GitHub

flowy

Probabilistic lava emplacement prediction. Contributor (numerical methods). Developed in response to the 2024 Grindavik eruptions.

GitHub | Paper

featom

High-order finite element method for atomic structure calculations. Radial Schrodinger and Dirac equation solver for isolated atoms. Collaboration with Ondrej Certik (LFortran).

GitHub | Paper

fastMatMR

Fastest C++ library for Matrix Market I/O, with R bindings. Creator. rOpenSci peer-reviewed.

Site | GitHub

Ecosystem Roles

  • NumPy / SciPy: f2py maintainer (commit rights, ongoing), HiGHS LP/MIP solver integration into SciPy (meson build, highspy bindings, linprog~/~milp), SciPy proceedings committee (2022-2023), NumPy sprint mentor (PyData Global, Grace Hopper, PyCon India)
  • conda-forge: Package maintainer (multiple feedstocks)
  • Carpentries: Certified instructor, R Novice Inflammation lesson maintainer, HPC-Carpentry steering council (2022-2023), Instructor Development Committee special projects chair (2020-2021)
  • JOSS: Editor (2024-present), reviewer since 2018
  • NixOS: Contributor, Summer of Nix mentor (2021)
  • spack: Contributor
  • Nordic-RSE: Board member, founding secretary (2021-2022)
  • IEEE: P3173 Vice Chair (reproducible neuroimaging), P2881 participant (neural network schema)
  • SymEngine: Google Season of Docs technical writer (2020-2021)
  • GPAW: Contributor (self-interaction correction, test infrastructure)
  • TeX Users Group: Organizing committee member (2020-2022)
  • APS: Session chair (April 2024, March 2023); FGSA nominating committee
  • ICPP 2023: Artifact Description and Evaluation review board

Other Tools