Issues

• Cancellation audit: five sites in the quadrature generators lose accuracy to avoidable subtractions

  wavefunction91/IntegratorXX#118 · Filter by author susilehtola opened on Sep 30, 2026

• GaussChebyshev2Modified: the outermost node loses ~4 log10(n) digits, breaking logarithmic radial maps

  wavefunction91/IntegratorXX#117 · Filter by author susilehtola opened on Sep 30, 2026

• Scope: IntegratorXX builds atomic grids, GauXC is the molecular driver

  wavefunction91/IntegratorXX#109 · Filter by author susilehtola opened on Aug 29, 2026

• Ahrens-Beylkin 552-point grid is not a valid order-39 rule

  wavefunction91/IntegratorXX#108 · Filter by author susilehtola opened on Aug 29, 2026
  2

• Interest in a Floating-Point Agnostic Implementation?

  wavefunction91/IntegratorXX#100 · Filter by author ryanmrichard opened on Aug 26, 2026
  3

• Create tagged release

  wavefunction91/IntegratorXX#98 · Filter by author awvwgk opened on Jan 29, 2026

• Becke rules and PySCF

  wavefunction91/IntegratorXX#94 · Filter by author susilehtola opened on Nov 26, 2024

• Quadrature with conformal maps

  wavefunction91/IntegratorXX#93 · Filter by author susilehtola opened on May 31, 2024
  1

• Minimal basis non-integer Slater-type orbital wave functions

  wavefunction91/IntegratorXX#88 · Filter by author susilehtola opened on Oct 12, 2023

• Atomic densities from Slater's rules

  wavefunction91/IntegratorXX#87 · Filter by author susilehtola opened on Oct 12, 2023

• Hirshfeld partitioning

  wavefunction91/IntegratorXX#86 · Filter by author susilehtola opened on Oct 3, 2023

• Savin partitioning

  wavefunction91/IntegratorXX#79 · Filter by author susilehtola opened on Sep 13, 2023

• Gauss-Maxwell quadrature

  wavefunction91/IntegratorXX#76 · Filter by author susilehtola opened on Aug 17, 2023

• NWChem erf partitioning

  wavefunction91/IntegratorXX#74 · Filter by author susilehtola opened on Aug 11, 2023

• Add Fortran/C API

  wavefunction91/IntegratorXX#72 · Filter by author wavefunction91 opened on Aug 11, 2023

• Franchini et al atomic partitioning

  wavefunction91/IntegratorXX#69 · Filter by author susilehtola opened on Aug 9, 2023

• Add Atomic Partitioning Weight Modifications

  wavefunction91/IntegratorXX#68 · Filter by author wavefunction91 opened on Aug 9, 2023
  

• Delley partitioning

  wavefunction91/IntegratorXX#60 · Filter by author susilehtola opened on Aug 2, 2023
  1

• Sinc based quadrature

  enhancementnew-quadrature
  wavefunction91/IntegratorXX#59 · Filter by author susilehtola opened on Jul 31, 2023

• Implement Gauss-Jacobi Quadrature Rule

  enhancementnew-quadrature
  wavefunction91/IntegratorXX#55 · Filter by author wavefunction91 opened on Jul 15, 2023
  1

• Implement Golub-Welsch Algorithm for Numerical Quadrature Rule Generation

  enhancement
  wavefunction91/IntegratorXX#54 · Filter by author wavefunction91 opened on Jul 15, 2023

• Include license boilerplates

  ci-cd
  wavefunction91/IntegratorXX#53 · Filter by author susilehtola opened on Jul 12, 2023
  1

  

• Add Gauss-Chebyshev Variant of Mura-Knowles Quadrature

  enhancementnew-quadrature
  wavefunction91/IntegratorXX#51 · Filter by author wavefunction91 opened on Jul 11, 2023

• Remove Internal Bounds Transformations for Primitive Quadratures

  wavefunction91/IntegratorXX#42 · Filter by author wavefunction91 opened on Jul 9, 2023

• Product quadratures

  enhancementnew-quadrature
  wavefunction91/IntegratorXX#41 · Filter by author susilehtola opened on Jul 9, 2023