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-code-registry
Registry of simulation codes and computers for easy setup in AiiDA.
aiida-resource-registry
Resource registry for easy setup computer and code
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/aiida-code-registry
Registry of simulation codes and computers for easy setup in AiiDA.
GeigerJ2/plugin-aiida
Aliases for verdi, the command-line interface of AiiDA.
GeigerJ2/ADIS2023
Interactive comparison of the same quantum espresso workflow implemented in Aiida, jobflow, pyiron and simstack.
GeigerJ2/aiida-atomistic
AiiDA plugin which contains data and methods for atomistic simulations.
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/cv
GeigerJ2/sklwrap
Some wrapper functions to quickly use and evaluate sklearn predictors.
GeigerJ2/2024-10-10-GM-dumping
Files for GM on 2024-10-10 to showcase developments in the dumping feature
GeigerJ2/aiida-icon
AiiDA Plugin to run simulations with the ICON weather & climate model
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-shell
AiiDA plugin that makes running shell commands easy.
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/aiida-wikipedia
Repo for editing the Wikipedia article of AiiDA
GeigerJ2/aiida-workgraph
Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote execution capabilities.
GeigerJ2/awesome-workflow-engines
A curated list of awesome open source workflow engines
GeigerJ2/compare-workflow-graphs
Compare workflow graphs to identify a superset of commands which supports both file based workflows as well as python workflows.
GeigerJ2/contributed-project-templates
A repository of community-developed project templates.
GeigerJ2/disk-objectstore
An implementation of an efficient "object store" (actually, a key-value store) writing files on disk and not requiring a running server
GeigerJ2/ExecFlow
Main ExecFlow repo
GeigerJ2/fair-workflows-workshop
Tutorial files for the FAIR workflows workshop at Purdue University on 13/08 and 14/08 of 2024.
GeigerJ2/koopmans
Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
GeigerJ2/node-graph
Create node-based workflows.
GeigerJ2/Sirocco
AiiDA based Weather and climate workflow tool