Philip Loche's Projects
Repository for testing and debugging Github actions
GitHub Actions for updating PR description with a link to download an artifact
Storage format for equivariant atomistic machine learning
Estimate power usage of your GROMACS MD simulation
Public/backup repository of the gromacs molecular simulation toolkit
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 pythonβs 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.
A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling
A scalable and versatile library to generate representations for atomic-scale learning
A frontend to calculator linear models with equisolve and rascaline
Command line interface for MDAnalysis
A conda-smithy repository for mdacli.
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
MDAnalysis home page mdanalysis.org as GitHub pages.
mpltex is a python package for producing publication quality images using matplotlib.
Build wheels nightly and allow to install them with pip
Manage and display lyrics to any text source in your OBS scene.
OBS Studio - Free and open source software for live streaming and screen recording
Remote control of OBS Studio made easy.
Python library to communicate with an obs-websocket server (for OBS Studio)
Compute and selection with pair desciptors
Point Edge Transformer
Auxiliary Code Repository for 'Physics-inspired Equivariant Descriptors of Non-bonded Interactions'
Python Implementation for Coulomb interactions
Python code snippets and little algorithms for daily work
Python Project
Sample project for the COSMO retreat teaching collaborative programming using Git and Github
A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
SciPy library main repository