Issues

• Tag internal and external quantities with units

  enhancement
  berquist/pymolresponse#357 · Filter by author berquist opened on Jul 5, 2026

• Collect reference data from ReSpect

  berquist/pymolresponse#332 · Filter by author berquist opened on May 29, 2026

• New property: vibrational circular dichroism

  enhancementproperty
  berquist/pymolresponse#331 · Filter by author berquist opened on May 28, 2026

• New property: magnetic circular dichroism

  enhancementproperty
  berquist/pymolresponse#330 · Filter by author berquist opened on May 28, 2026

• Single residues of quadratic response functions

  enhancementpropertysolver
  berquist/pymolresponse#230 · Filter by author berquist opened on Feb 4, 2026

• Spin-orbit corrections to excitation energies

  enhancementwavefunction-reference
  berquist/pymolresponse#229 · Filter by author berquist opened on Feb 4, 2026

• Excited state densities

  enhancementwavefunction-reference
  berquist/pymolresponse#228 · Filter by author berquist opened on Feb 4, 2026

• Remove MO coefficient dependence from occupations_from_pyscf_mol

  tech-debt
  berquist/pymolresponse#224 · Filter by author berquist opened on Feb 2, 2026

• Implement quadratic response over arbitrary operators

  enhancement
  berquist/pymolresponse#222 · Filter by author berquist opened on Feb 1, 2026

• Add logging

  enhancement
  berquist/pymolresponse#205 · Filter by author berquist opened on Jan 20, 2026

• "chore: pixi update" is annoying and probably wrong

  berquist/pymolresponse#203 · Filter by author berquist opened on Jan 18, 2026

• Finish Wigner rule hyperpolarizability over arbitrary frequencies

  enhancementproperty
  berquist/pymolresponse#197 · Filter by author berquist opened on Jan 16, 2026

• Allow using MLX instead of NumPy

  buildenhancement
  berquist/pymolresponse#192 · Filter by author berquist opened on Jan 14, 2026

• Add finite difference to API

  coresolver
  berquist/pymolresponse#183 · Filter by author berquist opened on Jan 9, 2026

• Add finite difference for testing using feature API

  berquist/pymolresponse#182 · Filter by author berquist opened on Jan 9, 2026

• Add hardcoded finite difference for testing

  berquist/pymolresponse#181 · Filter by author berquist opened on Jan 9, 2026

• Add finite difference

  berquist/pymolresponse#180 · Filter by author berquist opened on Jan 9, 2026

• Add developer documentation

  documentationenhancement
  berquist/pymolresponse#179 · Filter by author berquist opened on Jan 9, 2026

• Migrate hyperpolarizability implementations from tests

  enhancementproperty
  berquist/pymolresponse#170 · Filter by author berquist opened on Jan 3, 2026

• Implement unrestricted RPA for diagonalization

  enhancementsolver
  berquist/pymolresponse#166 · Filter by author berquist opened on Dec 26, 2025

• Implement unrestricted TDA for diagonalization

  enhancementsolver
  berquist/pymolresponse#165 · Filter by author berquist opened on Dec 26, 2025

• Create and publish conda package

  build
  berquist/pymolresponse#161 · Filter by author berquist opened on Dec 21, 2025

• Allow using Jax instead of NumPy

  buildenhancement
  berquist/pymolresponse#140 · Filter by author berquist opened on Dec 19, 2025

• Allow using CuPy instead of NumPy

  buildenhancement
  berquist/pymolresponse#139 · Filter by author berquist opened on Dec 19, 2025

• Dependency Dashboard

  berquist/pymolresponse#53 · Filter by author renovate opened on Mar 21, 2024