Owner

theochem

8 indexed repositories · View on GitHub

• iodata

  Python library for reading, writing, and converting computational chemistry file formats and generating input files.

  Python · 170 stars

• grid

  Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

  Python · 101 stars

• gbasis

  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.

  Jupyter Notebook · 91 stars

• chemtools

  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.

  Python · 59 stars

• Selector

  Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.

  Jupyter Notebook · 42 stars

• PyCI

  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.

  C++ · 35 stars

• ffprime

  Physics-based parameterization of force fields

  Python · 12 stars

• .github

  Guidelines for various activities and initiative with QC-Devs

  9 stars