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alignment

Example application highlighting the alignment features of modern C++

asali

Do you work with chemical reactors? Are you curious about them? ASALI is the open-source code that you are looking for. Chemical reactor models, transport/thermodynamic properties of gases, equilibrium calculations. ASALI couples all these features with an user friendly graphical interface. Modeling catalytic reactors has never been so easy.

biest

Boundary Integral Equation Solver for Taylor states

cantera

Chemical kinetics, thermodynamics, and transport tool suite

cantera-jupyter

Cantera examples in the form of Jupyter notebooks

canterapfr

Plug-flow reactor implemented with Cantera

cdans

Source code for https://arxiv.org/abs/1709.03019

cdips15_teamcat

Machine learning for Caterpillar tubes pricing

cibuildwheel

🎡 Build Python wheels for all the platforms on CI with minimal configuration.

cr2o3_diffusion

data and calculation scripts for cr2O3 self diffusion

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

defect_scripts

Scripts for defect analysis using pymatgen.

f90wrap_cmake_demo

Demo project to showcase integration of pip, CMake and f90wrap

fexception

github-pages-with-jekyll

gpubootcamp

This repository consists for gpu bootcamp material for HPC and AI

grokking-patterns

libnetcdf-feedstock

A conda-smithy repository for libnetcdf.

mongohub-mac

MongoHub mac native version.

mpinterfaces

Python package that enables high throughput analysis of interfaces(ligands/solvent/hetero-structures) using VASP, VASPsol and materialsproject tools

neat

NEar-Axis opTimisation

netcdf-fortran-feedstock

A conda-smithy repository for netcdf-fortran.

numpy

The fundamental package for scientific computing with Python.

pycdcd

Python Library for Corrections to DFT Calculations of Defects

pycdt

pydas

A Python wrapper for the DASSL, DASPK, and DASKR differential algebraic system solvers

pydii

Equilibrium defect concentrations and solute site preference in intermetallic compounds

pydii-1

Python framework for Defects In Intermetallics

pymatgen

Python analysis library powering the Materials Project

pymutt

Python Multiscale Thermochemistry Toolbox (PyMuTT)