GeigerJ2
Chemist by training - Ph.D. in the ICIQ. Currently, Postdoc/Research Software Engineer at PSI. Love for everything FOSS 🚀
Paul Scherrer InstituteVilligen
Pinned Repositories
precomplex_generator
The precomplex generator is a tool for obtaining suitable input structures for automated transition-state (TS) searches (precomplexes) based on single-ended reaction path optimization algorithms.
aiida-archives
Small aiida-archives for easy sync (think of better sync solution, e.g. google-drive?)
aiida-atomistic
AiiDA plugin which contains data and methods for atomistic simulations.
astronvim_config
AstroNvim configuration.
cv
msd-gm-shell
Repository for the MSD group meeting about sexy shell configurations given on 2024-04-25 by Julian Geiger at PSI. Contributions/issues welcome!
plugin-aiida
Aliases for verdi, the command-line interface of AiiDA.
sklwrap
Some wrapper functions to quickly use and evaluate sklearn predictors.
vscode_seminar
aiida-cattools
AiiDA tools for use in the computational heterogeneous catalysis group of Prof. Nuria Lopez at the Institute of Chemical Research of Catalonia (ICIQ).
GeigerJ2's Repositories
GeigerJ2/msd-gm-shell
Repository for the MSD group meeting about sexy shell configurations given on 2024-04-25 by Julian Geiger at PSI. Contributions/issues welcome!
GeigerJ2/plugin-aiida
Aliases for verdi, the command-line interface of AiiDA.
GeigerJ2/aiida-archives
Small aiida-archives for easy sync (think of better sync solution, e.g. google-drive?)
GeigerJ2/aiida-atomistic
AiiDA plugin which contains data and methods for atomistic simulations.
GeigerJ2/aiida-code-registry
Registry of simulation codes and computers for easy setup in AiiDA.
GeigerJ2/aiida-common-workflows
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
GeigerJ2/aiida-core
The official repository for the AiiDA code
GeigerJ2/aiida-project
AiiDA project manager
GeigerJ2/aiida-quantumespresso
The official AiiDA plugin for Quantum ESPRESSO
GeigerJ2/aiida-vasp
A plugin to AiiDA for running simulations with VASP
GeigerJ2/astronvim_config
AstroNvim configuration.
GeigerJ2/bat_uv_ml
Project files for the research stay at EPFL.
GeigerJ2/cookiecutter-pypackage
A tool for creating skeleton python project, built with popular develop tools and conform to best practice.
GeigerJ2/cv
GeigerJ2/sklwrap
Some wrapper functions to quickly use and evaluate sklearn predictors.
GeigerJ2/aiida-cwl
GeigerJ2/aiida-icon-clm
Proof-of-Concept for an ICON-CLM workflow using AiiDA.
GeigerJ2/aiida-koopmans
GeigerJ2/aiida-mybinder
MyBinder deployment for aiida-core
GeigerJ2/aiida-resource-registry
Resource registry for easy setup computer and code
GeigerJ2/aiida-statistics-query
Compute statistics of AiiDA databases
GeigerJ2/aiida-tutorials
AiiDA tutorials web site
GeigerJ2/aiida-website
The primary website for AiiDA
GeigerJ2/contributed-project-templates
A repository of community-developed project templates.
GeigerJ2/ExecFlow
Main ExecFlow repo
GeigerJ2/GeigerJ2
GeigerJ2/geigerj2.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
GeigerJ2/koopmans
Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
GeigerJ2/plotly_scientific_data
Files related to the seminar on scientific data visualization with Plotly, held in the group of Prof. Núria López at the Institut Català d'Investigació QuÃmica.
GeigerJ2/python-mastery
Advanced Python Mastery (course by @dabeaz)