jevandezande's Stars
psf/black
The uncompromising Python code formatter
grimme-lab/newspecmatch
A small tool for the quantitativ comparison of IR spectra.
nbQA-dev/nbQA
Run ruff, isort, pyupgrade, mypy, pylint, flake8, and more on Jupyter Notebooks
ulissigroup/finetuna
Active Learning for Machine Learning Potentials
Evelyn-H/iterchain
Iterator chaining for Python
jevandezande/spectra
A package for plotting and manipulating 1D spectra
MilesCranmer/PySR
High-Performance Symbolic Regression in Python and Julia
learningmatter-mit/geom
GEOM: Energy-annotated molecular conformations
erdogant/findpeaks
The detection of peaks and valleys in a 1d-vector or 2d-array (image)
cclib/cclib
Parsers and algorithms for computational chemistry logfiles
duartegroup/autodE
automated reaction profile generation
firstcontributions/first-contributions
🚀✨ Help beginners to contribute to open source projects
pylint-dev/pylint
It's not just a linter that annoys you!
MolecularAI/reaction_utils
Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
hjkgrp/molSimplify
molSimplify code
jevandezande/statmech
Introduction to Statistical Mechanics - Peter Eastman
grimme-lab/orca.vim
Syntax highlighting for Orca input files in vim
rxn4chemistry/rxnmapper
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
BenevolentAI/guacamol
Benchmarks for generative chemistry
mosdef-hub/gmso
Flexible storage of chemical topology for molecular simulation
shirtsgroup/InterMol
Conversion tool for molecular simulations
dftbplus/dftbplus
DFTB+ general package for performing fast atomistic simulations
grimme-lab/xtb
Semiempirical Extended Tight-Binding Program Package
jwasham/coding-interview-university
A complete computer science study plan to become a software engineer.
grimme-lab/xtb-python
Python API for the extended tight binding program package
cruft/cruft
Allows you to maintain all the necessary cruft for packaging and building projects separate from the code you intentionally write. Built on-top of, and fully compatible with, CookieCutter.
fedejaure/cookiecutter-modern-pypackage
Cookiecutter 🍪 template for a modern Python package 🐍📦.
xu-cheng/latex-action
:octocat: GitHub Action to compile LaTeX documents
pycroscopy/pycroscopy
Scientific analysis of nanoscale materials imaging data
starship/starship
☄🌌️ The minimal, blazing-fast, and infinitely customizable prompt for any shell!