17 projects
qc-procrustes
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
qc-permanent
Extension module for computing permanents of square and rectangular matrices.
qc-iodata
Python Input and Output Library for Quantum Chemistry
qc-selector
Subset selection with maximum diversity.
qc-cuGBasis
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
qc-grid
Grid performs numerical integration, interpolation and differentiation.
qc-B3DB
A rich molecule dataset for Blood-Brain Barrier (BBB) permeability.
qc-PyCI
PyCI: A flexible quantum chemistry CI library for Python 3.
qc-BFit
Fitting a convex sum of Gaussian functions to any probability distribution.
qc-AtomDB
AtomDB is a database of atomic and ionic properties.
qc-gbasis
A module for evaluating, differentiating, and integrating Gaussian functions.
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
