Philip Loche's repositories
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
sampleproject
Sample project for the COSMO retreat teaching collaborative programming using Git and Github
actiontests
Repository for testing and debugging Github actions
equistore
Storage format for equivariant atomistic machine learning
gmx_power_usage
Estimate power usage of your GROMACS MD simulation
obs-studio
OBS Studio - Free and open source software for live streaming and screen recording
comment-artifact
GitHub Actions for updating PR description with a link to download an artifact
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.
kernel-tutorials
A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling
librascal
A scalable and versatile library to generate representations for atomic-scale learning
linearcalculator
A frontend to calculator linear models with equisolve and rascaline
mdacli-feedstock
A conda-smithy repository for mdacli.
MDAnalysis.github.io
MDAnalysis home page mdanalysis.org as GitHub pages.
mpltex
mpltex is a python package for producing publication quality images using matplotlib.
nightly-wheels
Build wheels nightly and allow to install them with pip
OBS-Lyrics
Manage and display lyrics to any text source in your OBS scene.
obs-websocket-py
Python library to communicate with an obs-websocket server (for OBS Studio)
pair_descriptor
Compute and selection with pair desciptors
pet
Point Edge Transformer
plode-code
Auxiliary Code Repository for 'Physics-inspired Equivariant Descriptors of Non-bonded Interactions'
Pythonators
Python Project
scikit-matter
A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
scipy
SciPy library main repository
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks