*************
Release notes
*************

Version 23.0, December 2023
===========================

 * N-layer subtractive (ONIOM-like) QM/MM embedding scheme
 * Integration with the Basis Set Exchange library
 * Support for patching when importing CHARMM forcefields via DL_FIELD
 * Interfaces to TURBOMOLE, CASTEP and PySCF

Version 21.0, December 2021
===========================

 * Third (and final) beta release
 * Guided workflow for protein setup, solvation and equilibration, including:

   * Automated structure download from PDB
   * Tools for manipulation of biomolecular structures
   * Integration with PDB2PQR and PSFGEN for system setup
   * Classical MD driver via interface to NAMD
   * Plotting feature for basic MD analysis

 * Biomolecular QM/MM functionality, including:

   * Interface to (open source) DL_POLY 5
   * Import of CHARMM forcefields for QM/MM (via interface to DL_FIELD)
   * Direct import of AMBER forcefields for QM/MM

 * QM/Me periodic embedding scheme for surface-adsorbate systems (with CP2K/GULP)
 * Interfaces to Molpro, Gaussian and MNDO

Version 20.0, July 2020
=======================

 * Second beta release
 * Full cluster cutting functionality including 2D charge fitting
 * Interface to FHI-aims
 * Fragment MO guess function in NWChem interface
 * Interoperability with ASE
 * Tutorials covering first steps with ChemShell

Version 19.0, March 2019
========================

 * First beta release
 * Interfaces to DL_POLY 4, ORCA and DFTB+
 * MgO and zeolite case study tutorials
 * Task-farmed two-point finite difference gradients
 * RESP charge fitting

Version 17.0, December 2017
===========================

 * Initial alpha release
 * QM/MM driver with support for mechanical, electrostatic and polarised (shell model) embedding
 * Geometry optimisation with DL-FIND
 * Interfaces to NWChem, GAMESS-UK, LSDalton and GULP
 * Cluster cutting module
 * Task-farming parallelisation framework
