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awesome-python-chemistry

A curated list of Python packages related to chemistry

bugzilla

Official repository for the Bugzilla bug tracking system. Report bugs to https://bugzilla.mozilla.org/enter_bug.cgi?product=Bugzilla&format=__default__ . Main website:

cereal

A C++11 library for serialization

dev6

excalibur

Excalibur: A web interface to extract tabular data from PDFs

gollum

A simple, Git-powered wiki with a sweet API and local frontend.

minted

minted is a LaTeX package that provides syntax highlighting using the Pygments library. Highlighted source code can be customized using fancyvrb.

misc-programs

Used to store small programs used with Dice and PySCF

modern-cpp-features

A cheatsheet of modern C++ language and library features.

mussard.github.io

Personnal page

netket

Machine learning algorithms for many-body quantum systems

notebook-molecular-visualization

2D and 3D molecular visualization in Jupyter notebooks using 3DMol.js and D3.js

openfermion

OpenFermion: The Electronic Structure Package For Quantum Computers.

projectq

ProjectQ: An open source software framework for quantum computing

publications

The publications I produced during my successive academic jobs.

pydantic

Data validation using Python type hinting

pyscf

Python module for quantum chemistry

qcelemental

Periodic table, physical constants, and molecule parsing for quantum chemistry.

qcfractal

A distributed compute and database platform for quantum chemistry.

qiskit-chemistry

Qiskit Chemistry is a set of tools, algorithms and software to use for quantum chemistry research.

qp2

Quantum Package : a programming environment for wave function methods

quantum_package

Set of quantum chemistry programs and libraries

readme2tex

Renders TeXy Math for Github Readmes

secondquantizationalgebra

Software package to handle the many-fermionic operator

share_data_benchmark

shci

Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)

sppy

Small-molecule Plotting in Python

sqa_mrlcc

talks_and_notes

The talks, notes and posters I produced during my successive academic jobs.

tensormol

Tensorflow + Molecules = TensorMol