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@noegroup @deepqmc

Software projects

Most of my programming is related to my research in computational materials science. I believe that strong computational science benefits from strong software engineering, and that all scientific academic software should be open source.

I am involved in the following software projects.


  • PyBerny—Python package for optimizing molecular geometries, supported by PySCF, ASE, and QCEngine
  • Libmbd—Fortran/Python library implementing the many-body dispersion method, embedded in FHI-aims and DFTB+
  • DeepQMC—Pytorch implementation of quantum Monte Carlo with deep neural network ansatzes

Beta projects

These are experimental packages that, although fully functional, I don’t yet consider finished.

  • KnitJ—alternative front-end to Jupyter kernels aiming at editor freedom and easy versioning
  • Mona—framework for reproducible and distributed, potentially long-running calculations


  • FHI-aims—massively parallel electronic structure code package with DFT at its core


  1. Molecular structure optimizer

    Python 48 9

  2. Deep learning quantum Monte Carlo for electrons in real space

    Python 29 3

  3. Many-body dispersion library

    Fortran 18 6

  4. Fast XML reader for Matlab

    C++ 6 1

1,662 contributions in the last year

Aug Sep Oct Nov Dec Jan Feb Mar Apr May Jun Jul Aug Mon Wed Fri

Contribution activity

August 2020

Created a pull request in deepqmc/deepqmc that received 1 comment


Document CLI, including all default parameters

+1,173 −826 1 comment

Created an issue in libnegf/libnegf that received 1 comment

Clash of LICENSE and license/ on case-insensitive file systems

Would it be possible to rename license/ to, perhaps, licenses/? It is common in MacOS to have a case-insensitive file system, so it's impossible to…

1 comment
2 contributions in private repositories Aug 2 – Aug 6

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