Michelle Richer's repositories
AtomDBdata
Data for AtomDB
AtomDB
An Extended Periodic Table of Neutral and Charged Atomic Species
chemtools
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
DiverseSelector
Methods for selecting diverse (molecular) database.
gbasis
Python library for Gaussian basis function evaluation & integrals
cuGBasis
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
libcint
general GTO integrals for quantum chemistry
matrix-permanent
Evaluates the permanent of a (possibly rectangular) matrix
procrustes
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
PyCI
A flexible ab-initio quantum chemistry library for Configuration Interaction.
qcint
An optimized libcint branch for X86 architecture