Software

eOn

Long timescale dynamics code: NEB, dimer, basin hopping, parallel replica, adaptive KMC. Co-maintainer. Led GP saddle search and Hessian-enhanced NEB integrations.

Docs | GitHub | Paper

metatensor

Shared data format (TensorMap) for atomistic ML. Contributor at EPFL labCOSMO on metatensor, metatomic, and vesin.

GitHub | Paper

f2py (NumPy)

Fortran-to-Python interface generator. Core contributor (2021-2023), GSoC mentor. Derived type support, CLI modernization, meson build. Part of the Fortran-Python thread.

Docs | Blog

LFortran

Interactive LLVM-based Fortran compiler. GSoC 2021 student developer (compile-time intrinsic functions), then GSoC 2022-2023 mentor. Secured two NumFOCUS Small Development Grants ($14,600 total) for SciPy compilation 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. Part of molecular sim.

GitHub | JOSS | Paper

wailord

ORCA quantum chemistry parsers and workflow automation. Creator.

GitHub | PyPI | SciPyCon paper

asv (Airspeed Velocity)

Performance benchmarking for Python projects. Co-maintainer. Refactored the runner architecture (asv_runner), added statistical significance testing (asv-perch GitHub Action).

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). Part of Chapter 3 of the thesis.

GitHub | Paper

fastMatMR

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

GitHub

Ecosystem Roles

  • NumPy / SciPy: f2py core contributor, 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)

Other Tools