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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 für Eisenforschung, where I apply methods from computer science including machine learning to discover new materials. In addition, I lead the development of the pyiron workflow framework and maintain over 700 materials science 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/pympipool Scale serial and MPI-parallel python functions over hundreds of compute nodes all from within a jupyter notebook or serial python process. 📚 📦
pyiron/pysqa Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation. 📚 📦

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 📚 📦

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

  1. pyiron/pyiron pyiron/pyiron Public

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

    Jupyter Notebook 321 45

  2. FitSNAP/FitSNAP FitSNAP/FitSNAP Public

    Software for generating SNAP machine-learning interatomic potentials

    Python 129 48

10,988 contributions in the last year

3 contributions on March 19th.4 contributions on March 26th.2 contributions on April 2nd.1 contribution on April 9th.3 contributions on April 16th.22 contributions on April 23rd.38 contributions on April 30th.2 contributions on May 7th.9 contributions on May 14th.5 contributions on May 21st.1 contribution on May 28th.2 contributions on June 4th.48 contributions on June 11th.1 contribution on June 18th.41 contributions on June 25th.51 contributions on July 2nd.60 contributions on July 9th.26 contributions on July 16th.38 contributions on July 23rd.75 contributions on July 30th.1 contribution on August 6th.97 contributions on August 13th.2 contributions on August 20th.1 contribution on August 27th.20 contributions on September 3rd.29 contributions on September 10th.10 contributions on September 17th.11 contributions on September 24th.5 contributions on October 1st.66 contributions on October 8th.2 contributions on October 15th.6 contributions on October 22nd.3 contributions on October 29th.16 contributions on November 5th.5 contributions on November 12th.18 contributions on November 19th.85 contributions on November 26th.52 contributions on December 3rd.8 contributions on December 10th.22 contributions on December 17th.28 contributions on December 24th.2 contributions on December 31st.14 contributions on January 7th.19 contributions on January 14th.1 contribution on January 21st.15 contributions on January 28th.48 contributions on February 4th.23 contributions on February 11th.74 contributions on February 18th.1 contribution on February 25th.1 contribution on March 3rd.12 contributions on March 10th.27 contributions on March 17th.14 contributions on March 20th.49 contributions on March 27th.20 contributions on April 3rd.32 contributions on April 10th.11 contributions on April 17th.41 contributions on April 24th.9 contributions on May 1st.14 contributions on May 8th.34 contributions on May 15th.43 contributions on May 22nd.32 contributions on May 29th.25 contributions on June 5th.21 contributions on June 12th.3 contributions on June 19th.44 contributions on June 26th.29 contributions on July 3rd.35 contributions on July 10th.37 contributions on July 17th.72 contributions on July 24th.27 contributions on July 31st.13 contributions on August 7th.45 contributions on August 14th.24 contributions on August 21st.18 contributions on August 28th.28 contributions on September 4th.50 contributions on September 11th.18 contributions on September 18th.46 contributions on September 25th.15 contributions on October 2nd.16 contributions on October 9th.68 contributions on October 16th.17 contributions on October 23rd.21 contributions on October 30th.61 contributions on November 6th.54 contributions on November 13th.96 contributions on November 20th.123 contributions on November 27th.67 contributions on December 4th.40 contributions on December 11th.50 contributions on December 18th.41 contributions on December 25th.20 contributions on January 1st.33 contributions on January 8th.21 contributions on January 15th.96 contributions on January 22nd.58 contributions on January 29th.44 contributions on February 5th.142 contributions on February 12th.36 contributions on February 19th.22 contributions on February 26th.8 contributions on March 4th.75 contributions on March 11th.26 contributions on March 18th.8 contributions on March 21st.47 contributions on March 28th.6 contributions on April 4th.13 contributions on April 11th.54 contributions on April 18th.4 contributions on April 25th.36 contributions on May 2nd.27 contributions on May 9th.77 contributions on May 16th.16 contributions on May 23rd.23 contributions on May 30th.52 contributions on June 6th.7 contributions on June 13th.1 contribution on June 20th.17 contributions on June 27th.33 contributions on July 4th.72 contributions on July 11th.39 contributions on July 18th.30 contributions on July 25th.12 contributions on August 1st.14 contributions on August 8th.39 contributions on 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August 18th.10 contributions on August 25th.1 contribution on September 1st.25 contributions on September 8th.69 contributions on September 15th.4 contributions on September 22nd.8 contributions on September 29th.77 contributions on October 6th.38 contributions on October 13th.69 contributions on October 20th.20 contributions on October 27th.3 contributions on November 3rd.88 contributions on November 10th.89 contributions on November 17th.79 contributions on November 24th.43 contributions on December 1st.35 contributions on December 8th.40 contributions on December 15th.17 contributions on December 22nd.2 contributions on December 29th.25 contributions on January 5th.72 contributions on January 12th.7 contributions on January 19th.29 contributions on January 26th.21 contributions on February 2nd.24 contributions on February 9th.35 contributions on February 16th.25 contributions on February 23rd.53 contributions on March 1st.21 contributions on March 8th.47 contributions on March 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Contribution activity

March 2024

Created 1 repository

Created a pull request in pyiron/pyiron_base that received 10 comments

pyiron table: Use with-statement for executor

+9 −9 lines changed 10 comments
Opened 53 other pull requests in 15 repositories
conda-forge/staged-recipes 7 closed 12 merged 2 open
pyiron/pyiron_base 9 open 1 closed 2 merged
pyiron/atomistics 4 merged
pyiron/pysqa 2 merged
pyiron/pyiron_atomistics 2 open
BAMresearch/NFDI4IngScientificWorkflowRequirements 2 merged
conda-forge/conda-forge-pinning-feedstock 2 merged
pyiron/pympipool 1 merged
pyiron/pyiron_continuum 1 closed
pyiron/pyfileindex 1 merged
conda-forge/environs-feedstock 1 merged
conda-forge/colored-feedstock 1 merged
conda-forge/lammps-feedstock 1 merged
pyiron/pyiron_gui 1 merged
pyiron/pylammpsmpi 1 merged
Reviewed 13 pull requests in 7 repositories
pyiron/pyiron_base 6 pull requests
pyiron/atomistics 2 pull requests
pyiron/pyiron 1 pull request
pyiron/structuretoolkit 1 pull request
BAMresearch/NFDI4IngScientificWorkflowRequirements 1 pull request
conda-forge/lammps-feedstock 1 pull request
pyiron/pyiron_atomistics 1 pull request

Created an issue in conda-forge/xarg-python-feedstock that received 1 comment

@conda-forge-admin, please add bot automerge

Additional comment: @conda-forge-admin, please add bot automerge

1 comment
Opened 29 other issues in 27 repositories
pyiron/atomistics 2 open
conda-forge/environs-feedstock 2 closed
pyiron/FAQs 1 open
conda-forge/jwcrypto-feedstock 1 closed
conda-forge/pytorch-minimize-feedstock 1 closed
conda-forge/joserfc-feedstock 1 closed
conda-forge/pydpc-feedstock 1 closed
conda-forge/pysisso-feedstock 1 closed
conda-forge/colored-feedstock 1 closed
BAMresearch/NFDI4IngScientificWorkflowRequirements 1 open
conda-forge/pysmartdl2-feedstock 1 closed
conda-forge/memoir-feedstock 1 closed
conda-forge/paradigm-feedstock 1 closed
conda-forge/lz-feedstock 1 closed
conda-forge/son-feedstock 1 closed
pyiron/pyiron_base 1 open
pyiron/pyiron-resources 1 open
conda-forge/jarvis-leaderboard-feedstock 1 closed
conda-forge/cellconstructor-feedstock 1 closed
conda-forge/python-sscha-feedstock 1 closed
conda-forge/pypar-feedstock 1 closed
conda-forge/prisms-jobs-feedstock 1 closed
conda-forge/tdscha-feedstock 1 closed
conda-forge/molecular-rectifier-feedstock 1 closed
conda-forge/smallworld-api-feedstock 1 closed
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