PicoCentauri
Soft matter scientist working with molecular simulations and machine learning of aqueous systems.
Lausanne, Switzerland
Pinned Repositories
mda-bot
Source code for the MDAnalysis Discord bot
mdacli
Command line interface for MDAnalysis
actiontests
Repository for testing and debugging Github actions
gmx_power_usage
Estimate power usage of your GROMACS MD simulation
mdacli
Command line interface for MDAnalysis
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
obs-studio
OBS Studio - Free and open source software for live streaming and screen recording
pycoulomb
Python Implementation for Coulomb interactions
rascaline
sampleproject
Sample project for the COSMO retreat teaching collaborative programming using Git and Github
PicoCentauri's Repositories
PicoCentauri/pycoulomb
Python Implementation for Coulomb interactions
PicoCentauri/mdacli
Command line interface for MDAnalysis
PicoCentauri/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
PicoCentauri/rascaline
PicoCentauri/sampleproject
Sample project for the COSMO retreat teaching collaborative programming using Git and Github
PicoCentauri/actiontests
Repository for testing and debugging Github actions
PicoCentauri/equistore
Storage format for equivariant atomistic machine learning
PicoCentauri/gmx_power_usage
Estimate power usage of your GROMACS MD simulation
PicoCentauri/obs-studio
OBS Studio - Free and open source software for live streaming and screen recording
PicoCentauri/comment-artifact
GitHub Actions for updating PR description with a link to download an artifact
PicoCentauri/gromacs
Public/backup repository of the gromacs molecular simulation toolkit
PicoCentauri/GromacsWrapper
GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, and 2016.x, all with the same Python code) into python scripts. This is generally superior to shell scripts because of python’s better error handling and superior data structures. It also allows for modularization and code re-use. In addition, commands, warnings and errors are logged to a file so that there exists a complete history of what has been done.
PicoCentauri/kernel-tutorials
A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling
PicoCentauri/librascal
A scalable and versatile library to generate representations for atomic-scale learning
PicoCentauri/linearcalculator
A frontend to calculator linear models with equisolve and rascaline
PicoCentauri/mdacli-feedstock
A conda-smithy repository for mdacli.
PicoCentauri/MDAnalysis.github.io
MDAnalysis home page mdanalysis.org as GitHub pages.
PicoCentauri/mpltex
mpltex is a python package for producing publication quality images using matplotlib.
PicoCentauri/nightly-wheels
Build wheels nightly and allow to install them with pip
PicoCentauri/OBS-Lyrics
Manage and display lyrics to any text source in your OBS scene.
PicoCentauri/obs-websocket-py
Python library to communicate with an obs-websocket server (for OBS Studio)
PicoCentauri/pair_descriptor
Compute and selection with pair desciptors
PicoCentauri/pet
Point Edge Transformer
PicoCentauri/PicoCentauri
PicoCentauri/plode-code
Auxiliary Code Repository for 'Physics-inspired Equivariant Descriptors of Non-bonded Interactions'
PicoCentauri/PySnips
Python code snippets and little algorithms for daily work
PicoCentauri/Pythonators
Python Project
PicoCentauri/scikit-matter
A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
PicoCentauri/scipy
SciPy library main repository
PicoCentauri/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks