totEnJ
Prepares magnetic supercells and extracts Heisenberg exchange (including anisotropic exchange) and Dzyaloshinskii–Moriya interaction coefficients from DFT total energies.
pip install totEnJCode
Open-source tools
Python packages I wrote to solve problems that came up in research: extracting exchange parameters, checking Wannier models with spin, and turning spin densities into neutron-scattering form factors. Each is installable from PyPI and documented.
spinWannier
Handles Wannier tight-binding models together with the spin operator: interpolates bands and spin along k-paths, measures Wannier model quality and plots Fermi-surface spin textures.
pip install spinWannierfft_electronic_spin_density
Fourier-transforms Gaussian .cube files of charge or spin density to obtain the magnetic form factor, for theoretical validation of inelastic neutron scattering experiments.
pip install fft_electronic_spin_densityfuNEGF
Non-equilibrium Green’s functions transport on a 1D linear chain, written for teaching, with phase and momentum relaxation and notebooks that explain the physics.
pip install fuNEGFaiida-learn
Active learning of machine-learning interatomic potentials in AiiDA: molecular dynamics, committee disagreement and similarity-based deduplication to pick new DFT training structures. Private for now; developed at PSI.
Day-to-day toolbox
VASPQuantum ESPRESSOAiiDALAMMPSVAMPIREASEpymatgenWannier90GitDockerPythonBashC++Fortran
Also a contributor to direct-minimisation methods in Quantum ESPRESSO.