18 projects
qc-AtomDB
AtomDB is a database of atomic and ionic properties.
qc-gbasis
A module for evaluating, differentiating, and integrating Gaussian functions.
qc-chemtools
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
qc-PyCI
PyCI: A flexible quantum chemistry CI library for Python 3.
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-BFit
Fitting a convex sum of Gaussian functions to any probability distribution.
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
