15 projects
qc-BFit
Fitting a convex sum of Gaussian functions to any probability distribution.
qc-grid
Grid performs numerical integration, interpolation and differentiation.
qc-PyCI
PyCI: A flexible quantum chemistry CI library for Python 3.
qc-cuGBasis
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
qc-AtomDB
AtomDB is a database of atomic and ionic properties.
qc-selector
Subset selection with maximum diversity.
qc-gbasis
A module for evaluating, differentiating, and integrating Gaussian functions.
qc-iodata
Python Input and Output Library for Quantum Chemistry
qc-procrustes
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
roberto
Collection of configurable development workflows
cardboardlint
Cheap lint solution for PRs.
iodata
Python Input and Output Library for Quantum Chemistry.
derivcheck
A robust and very sensitive tester for analytic derivatives.
gbasis
pycydemo
Demo python+cython project
