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PySCF

ANALYTICS
Velocity2.5

Python-based simulations of chemistry framework for quantum chemistry calculations

pyscf.org ↗

Quantum chemistry package adding whole method families every release.

quantum-chemistryperiodic-systemscoupled-clustergpu-accelerationscientific-computing
◆Current state
PySCF is a Python-based quantum chemistry toolkit, and its release cadence is unusually feature-dense: each version lands multiple new electronic-structure methods rather than polishing existing ones. Recent releases have built out the GW/BSE excited-state stack, k-point RPA for periodic systems, higher-order coupled cluster, and multi-state PDFT with analytical gradients. Platform work runs alongside — Windows DLL compatibility, GPU4PySCF interfacing, and configurable einsum backends.
◆Where it's heading
Two arcs are visible. The methods arc is pushing toward periodic (PBC) parity with molecular calculations — PBC GW, PBC RPA, SOC-ECP for PBC DFT, QM/MM for periodic systems all landed in this window. The infrastructure arc is about getting PySCF to run where it previously did not: Windows, GPUs, alternative tensor-contraction backends.
◆Prediction
The PBC catch-up should continue, since each release closes another gap between molecular and periodic implementations of the same method; the entries do not indicate which gap is next.

◆Recent moves

  1. 23d ago

    Bethe-Salpeter equation, k-point RPA, and Windows compatibility

    The densest release in this window: BSE for the molecular GW module in both restricted and unrestricted forms, spin-restricted and unrestricted k-point RPA, RCCSDT(Q), and spin-orbit coupling for GCCSD. Windows DLL compatibility arrives quietly under Improvements, which matters more for adoption than the method list suggests.

    View source ↗
  2. 2mo ago

    Patch release: missing CP2K basis data in wheels, ECP loading fallback

    Packaging and data-loading fixes only — CP2K basis sets missing from wheels, ECP fallback to Basis Set Exchange, grid radii for ghost atoms. No change to what can be computed.

    View source ↗
  3. 3mo ago

    ASE band structure interface, SOC-ECP for periodic DFT, PCM surface discretization

    Extends the periodic side with SOC-ECP for PBC DFT and improved PBC-GDF integral accuracy, and adds an ASE band structure interface that makes PySCF easier to slot into existing materials workflows. Canonical orthogonalization becomes the SCF default, a quiet numerical-stability change.

    View source ↗
  4. 6mo ago

    NumPy 2.4 compatibility fix and smearing convergence tweak

    A two-item patch: a NumPy 2.4.0 scalar/array mixing incompatibility and a convergence tweak in smearing. Housekeeping against the moving scientific Python stack.

    View source ↗
  5. 6mo ago

    High-performance CCSDT/CCSDTQ, density-fitted NEVPT2, configurable einsum backend

    Adds T1-dressed CCSDT and CCSDTQ implementations and density fitting for NEVPT2, pushing into higher-accuracy territory. The configurable einsum backend — pytblis, tlibs-einsum, tensordot — is the infrastructure counterpart, letting users trade contraction performance without touching method code.

    View source ↗
  6. 9mo ago

    Multi-state PDFT family lands with analytical gradients and QM/MM for periodic systems

    MCPDFT, XMS-PDFT, CMS-PDFT and L-PDFT arrive together, with analytical gradients and a non-adiabatic coupling vector for CMS-PDFT. Extending QM/MM to periodic systems is part of the same PBC-parity push that later releases continue.

    View source ↗