ghutchis

Geoff Hutchison's starred repositories

autodiff

automatic differentiation made easier for C++

Language:C++MIT1614 43 193

cp2k

Quantum chemistry and solid state physics software package

Language:FortranGPL-2.0826 39 700

fief

Users and authentication management SaaS

Language:PythonNOASSERTION526 5 81

classroomio

Launch your Online Bootcamp in Minutes. Create your Own Udemy/Coursera In Minutes

Language:TypeScriptAGPL-3.0475 4 222

awesome-PhD

All the resources I wish I knew when starting my PhD. This repository is aimed to be a living, constantly developing resource where everybody can contribute with new resources!

MIT434 250

ribbon

Ribbon diagrams of proteins in #golang.

Language:GoMIT243 11 4

baybe

Bayesian Optimization and Design of Experiments

Language:PythonApache-2.0238 9 50

ccache-action

github action to speedup building using ccache

Language:TypeScriptMIT114 2 57

fresnel

Publication quality path tracing in real time.

Language:C++BSD-3-Clause113 9 100

librascal

A scalable and versatile library to generate representations for atomic-scale learning

Language:C++LGPL-2.180 22 232

obsidian-chem

Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.

Language:TypeScriptMIT73 1 25

chemcoord

A python module for manipulating cartesian and internal coordinates.

Language:PythonLGPL-3.071 7 75

molecular-renderer

Renderer for molecular nanotechnology

Language:SwiftMIT63 5 6

discourse-activity-pub

Adds ActivityPub support to Discourse.

Language:RubyMIT59 210

pyPept

pyPept: a python library to generate atomistic 2D and 3D representations of peptides

Language:PythonMIT56 8 4

InChI

Main InChI repository

Language:CMIT54 5 30

spgrep

On-the-fly generator of space-group irreducible representations

Language:PythonBSD-3-Clause44 3 13

metal-float64

Emulating double-precision arithmetic on Apple GPUs

Language:SwiftMIT43 8 2

QupKake

Machine Learning model for molecular micro-pKa prediction

Language:FortranBSD-3-Clause2800

glyb

glyb is an experimental graphics API agnostic text rendering, text layout, and vector canvas library.

Language:C++MIT23 2 3

ASAP

Language:Jupyter NotebookMIT12 1 2

pybind11-qt-foo

Demo for pybind11 with Qt5

Language:C12 30

GlyLES

A tool to convert IUPAC representations of glycans into SMILES strings.

Language:PythonMIT1002

pytentiostat

python code for the JUAMI potentiostat

Language:PythonBSD-3-Clause9 10 77

Kitimar

C++20 Cheminformatics Experiments

Language:C++BSD-3-Clause8 20

boptimol

Bayesian geometry optimization experiments

Language:Jupyter NotebookBSD-3-Clause5 40

DFTBML

Fitting DFTB Hamiltonians to data.

Language:PythonNOASSERTION3 1 2

bouquet

Bayesian optimization for ground state conformers

Language:PythonMIT3 1 10

chemcoord-feedstock

A conda-smithy repository for chemcoord.

BSD-3-Clause1 80

avogadro-i18n

Translations for Avogadro app and libraries

BSD-3-Clause1 40