CodeRefinery
We teach all the essential tools which are usually skipped in academic education so everyone can make full use of software, computing, and data with focus on reusability, reproducibility, and openness.
Active projects
Research software engineering group at UiT
We want to help all researchers and students at UiT to develop and improve their research software. This can span from simple R or Python scripts to complex GPU enabled software packages.
Nordic research software engineers
Co-building the community of Nordic research software engineers, and networking with fantastic people.
numgrid
Numgrid is a library that produces numerical integration grid for molecules based on atom coordinates, atom types, and basis set information. This library provides Rust and Python bindings.
THREAT DEFUSER
THREAT-DEFUSER explores the role of "soft" information strategies propagated through mass and social media that constitute hybrid warfare. We investigate Norwegian perceptions of Russia, as well as Russian perceptions of Norway, in the context of Norwegian national security.
runtest
Numerically tolerant end-to-end test library for scientific codes. The aim of this library is to make the testing and maintenance of tests easy. The library allows to extract portions of the program output(s) which are automatically compared to reference outputs with a relative or absolute numerical tolerance to compensate for numerical noise due to machine precision.
Past or on standby
Research Software Hour
Research Software Hour is an online stream/show about scientific computing and research software. It is designed to provide the skills typically picked up via informal networks: each episode is some combination of exploring new tools, analyzing and improving someone’s research code, and discussion.
My role: Co-creator
DIRAC
Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations.
My role: Co-author, CMake infrastructure, migration to Git and GitLab, code maintenance and plumbing,
exchange-correlation integrator, visualization module, higher order response
properties.
CMake Cookbook
Learn CMake through a series of task-based recipes that provide you with practical, simple, and ready-to-use CMake solutions for your code. The sources for the CMake Cookbook recipes are on GitHub.
My role: Co-author
Dalton and LSDalton
Together, the two programs provide an extensive functionality for the calculations of molecular properties at the HF, DFT, MCSCF, and CC levels of theory.
My role: CMake infrastructure, website, open-sourcing, migration to GitLab,
OpenRSP integration, magnetically-induced currents at the MCSCF level.
OpenRSP
Program for the open-ended calculation of response properties. It connects to response equation solution routines, routines for differentiated one-electron and two-electron integral contributions, and routines for exchange/correlation contributions to enable the calculation of response properties to arbitrary order.
My role: CMake infrastructure, website, open-sourcing, exchange-correlation
contributions.
XCint
XCint integrates the exchange-correlation (XC) energy ExcExc and the elements of the XC potential matrix VxcVxc, as well as their derivatives with respect to electric field and/or geometric perturbations. The integration is performed on a standard numerical grid. Code is on GitHub. Documentation is on Read the Docs.
XCFun
XCFun is a library of exchange-correlation (XC) functionals to be used in density-functional theory (DFT) codes. XCFun follows a unique implementation strategy which enables the computation of derivatives of the XC functional kernel up to arbitrary order. It does so by relying on forward-mode automatic differentiation. Code is on GitHub. Documentation is on Read the Docs.
My role: Code maintenance, testing.
xcauto
This library computes arbitrary-order exchange-correlation function(al) derivatives using JAX. The emphasis of this project is on ease of use and ease of adding functionals in Python. The focus is not (yet) on performance. Our hope is that this project can make it easier to test new implementations of functional derivatives but maybe also used directly to provide functional derivatives in a density functional theory program.
My role: Co-author, initial implementation.
GIMIC
The GIMIC program calculates magnetically induced currents in molecules. You need to provide this program with a density matrix in atomic-orbital (AO) basis and three (effective) magnetically perturbed AO density matrices in the proper format. Code is on GitHub. Documentation is on Read the Docs.
My role: Code maintenance, CMake infrastructure, testing, code optimization.
parselglossy
Generic input parsing library, speaking in tongues. Code is on GitHub. Documentation is on Read the Docs.
My role: Co-author
