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2023-10-10_lipyd-example

ase

atb_api

autodoc_pydantic

Seamlessly integrate pydantic models in your Sphinx documentation.

blog

catch2

A modern, C++-native, header-only, test framework for unit-tests, TDD and BDD - using C++11, C++14, C++17 and later (or C++03 on the Catch1.x branch)

cendol

chem3208

chemper

Repository for Chemical Perception Sampling Tools

cmiles

Generate canonical molecule identifiers for quantum chemistry database

colours

colours are hard

compile-settings

Installation notes for computational chemistry packages

conda-forge-repodata-patches-feedstock

A conda-smithy repository for conda-forge-repodata-patches.

constructure

Construct molecules from diverse scaffolds and fragments.

cookiecutter-mdkit

Cookiecutter for add-on packages for MDAnalysis

cookiecutter-openff

dash-ngl

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

distopia

trying out SSE instructions for faster distance calculations

elementable

elementable-feedstock

A conda-smithy repository for elementable.

forcebalance

Systematic force field optimization.

fragmenter

Fragment molecules for quantum mechanics torsion scans

grimoirelabdeployments

A repository of Grimoirelab deployment configs for various projects

hyde

A brazen two-column theme for Jekyll.

improper_orders

Which atom is central in your improper torsion?

interchange-regression-testing

Regression testing Interchange's OpenMM export against the OpenFF Toolkit

investigating-ff-fitting-versions

jekyll-theme-chirpy

A minimal, sidebar, responsive web design Jekyll theme, focusing on text presentation.

lilyminium.github.io