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CHANGELOG.md

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Changelog

All notable changes to this project will be documented in this file.

Next Release

v0.5.3 - 2025-02-03

Enhancements

  • ASE interface for DFTB+ calculations added
  • Add a new keyword 'freset_forces' to reset forces to zero after each step
  • init_velocities keyword is ignored if non-zero velocities are present
  • init_velocities can now be forced via the 'force' option

Bug Fixes

  • Volume now gets correctly printed to the .log output file

CI

  • Updated CMakeLists.txt to support macOS arm64 architecture.
  • Added CI workflow for macOS arm64 architecture.

v0.5.2 - 2025-01-05

Enhancements

  • The reference output file is now decoupled from the .log output file and is given its own input file keyword 'reference_file'
  • Citations added in the .ref output file for the available QM programs, the v-Verlet integrator, the RATTLE algorithm and PQ itself
  • BibTeX entries are now included in the .ref output file

CI

  • CI workflows removed on push events
  • building and testing workflows are deployed now only if relevant files change
  • Added checks to PRs if latest base commit is included in changes of PR

Bug Fixes

  • CI for Release build updated to install all integration test dependencies
  • Full anistrop coupling works now with stochastic cell rescaling manostat

v0.5.1 - 2025-01-05

Enhancements

  • Nose-Hoover chain restarting now including old chain parameters
  • 'dftb_file' keyword added to change default input file dtfb.template for dftbplus QMMD
  • Input keys in input file can now be given case-insensitive as well as with '-' or '_'
  • Checks for CHANGELOG.md modifications on pull requests and pulls

Bug Fixes

  • Fixed QM atoms update for QM-MD calculations

Testing

  • Integration test added for DFTB+ calculation

v0.4.5 - 2024-07-13

Bug Fixes

  • Minimal Image Convention for triclinic cells now implemented with analytic extension

v0.4.4 - 2024-07-09

Bug Fixes

  • Anisotropic NPT calculations now working correctly

Known Bugs

  • Minimal Image Convention for triclinic cells only approximate

v0.4.3 - 2024-07-08

Bug Fixes

  • MACE NPT calculations bug fix - virial evaluation is now correct

Known Bugs

  • Anisotropic NPT calculations not working properly!
  • Minimal Image Convention for triclinic cells only approximate

v0.4.2 - 2024-07-04

Bug Fixes

  • Isotropic manostats producing SEGFAULTS is now fixed
  • Version number in output files is now always the latest tag

Testing

-Integration Test added for an exemplary NPT calculation using Berendsen-Thermostat and -Manostat (isotropic)

Known Bugs

  • MACE NPT calculations not working!
  • Anisotropic NPT calculations not working properly!
  • Minimal Image Convention for triclinic cells only approximate

v0.4.1 - 2024-07-02

Enhancements

  • Logfile output updated to give all important information about the simulation settings

CI

  • added CI workflow for Kokkos enabled compilations

Known Bugs

  • Isotropic manostats producing SEGFAULTS
  • MACE NPT calculations not working!
  • Anisotropic NPT calculations not working properly!
  • Minimal Image Convention for triclinic cells only approximate

v0.4.0 - 2024-07-01

Features

  • M-Shake
  • MACE Neural Network Potential for QM-MD calculations
  • Steepest-Descent Optimizer and ADAM optimizer

Known Bugs

  • MACE NPT calculations not working!
  • Anisotropic NPT calculations not working properly!
  • Minimal Image Convention for triclinic cells only approximate