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@lanl @numfocus @conda-forge @h5io @pyiron @eisenforschung @materialdigital

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jan-janssen/README.md

Hi there 👋

I am Jan, the group leader for Materials Informatics at the Max-Planck Institut for Sustainable Materials, where I apply methods from computer science including machine learning to discover novel materials. In addition, I lead the development of the pyiron workflow framework with a focus on performance, stability and standardization and maintain over 800 materials informatics related software packages on conda-forge to enable reproducible materials science.

Contributions to the pyiron project:

Name Description Documentation Conda Package
pyiron/atomistics Interfaces for atomistic simulation codes and workflows 📚 📦
pyiron/executorlib Up-scale python functions for high performance computing 📚 📦
pyiron/pylammpsmpi Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook 📚 📦
pyiron/pyiron_meltingpoint A fully automated approach to determine the melting temperature of crystalline unary materials using the interface method 📚
pyiron/pysqa Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation 📚 📦

Tutorials and Supplementary Information for Lectures:

Name Description Documentation Conda Package
LangSim Large Language Model (LLM) agents for atomistic simulations in computational materials science 📚
SusMet Lecture Supplementary Information for the Lecture on Density Functional Theory 📚

Contributions to open-source projects during my Postdoc at Los Alamos National Lab:

Name Description Documentation Conda Package
lanl/architector A 3D chemical structure generation software package designed to take minimal 2D information about ligands and metal centers and generates chemically sensible 3D conformers and stereochemistry of the organometallic compounds 📦
FitSNAP/FitSNAP Software for generating SNAP machine-learning interatomic potentials 📚 📦
lanl/hippynn A modular library for atomistic machine learning with pytorch 📚 📦

Contributions to the conda-forge community

Name Description Documentation Conda Package
conda-forge-contribution A template repository to gather the packages a given Github user contributed to the conda-forge community
shared-conda-environment A template repository to build conda environments using Github Actions for sharing with multiple users or to setup the same environment on multiple computers
pyiron/conda_subprocess Run a subprocess or python function in a separate conda environment 📦

Personal (non scientific) projects:

Name Description Documentation Conda Package
gmailsorter Similarity based email sorting for Google Mail using RandomForest classifiers 📚 📦
pyauthenticator Similar to the Google authenticator just written in Python to automate annoying two factor authentication 📦
pymov2gif Convert *.mov files from Mac OS X screen recordings to *.gif files for uploading on Github 📦

Pinned Loading

  1. pyiron/pyiron pyiron/pyiron Public

    pyiron - an integrated development environment (IDE) for computational materials science.

    Jupyter Notebook 366 49

  2. FitSNAP/FitSNAP FitSNAP/FitSNAP Public

    Software for generating machine-learning interatomic potentials for LAMMPS

    Python 152 57

  3. LangSim LangSim Public

    Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim

    Jupyter Notebook 55 12

  4. gmailsorter gmailsorter Public

    Similarity based email sorting for Google Mail using RandomForest classifiers

    Python 13 1

  5. conda-forge-contribution conda-forge-contribution Public template

    My contributions to the conda-forge community - over 900 packages with a total of over 250 million downloads and approximately 300 000 downloads per day - primarily focused on materials informatics.

    HTML 10 9

  6. pyauthenticator pyauthenticator Public

    Similar to the Google authenticator just written in Python to automate annoying two factor authentication.

    Python 9 1