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Changelog

Unreleased

Added

  • New kruskal_max algorithm for computing the size of vacancy clusters.

Changed

  • The catalogues' reconstruct_impl now returns the transformation matrix.
  • DetectVacacies class interface changed and minimum distance introduced.
  • New hinting process for saddle point searches

Removed

Bugfixes

Meta

Version 0.9.0

The is the first semi-complete version of openFLY that adds support for superbasins and running OLKMC simulations.

Added

  • New viewSoA alias.
  • Supercell has a set_box method.
  • New SKMC class for running OLKMC simulations.
  • New SuperBasin class for managing a collection of basins.
  • New SuperCache class for managing a collection of superbasins.
  • New min_delta_max option for Catalogue.
  • Dimer has a use_history option.
  • Dimer's find_sp accepts the number of frozen atoms.
  • Hessian exposes a Matrix member type and methods to calculate eigen vectors.
  • New centoid and centroid_align functions in the lattice namespace.
  • New DetectVacacies class for explicitly detecting vacancies.
  • Catalogue counts false positives and has an optimise method.

Changed

  • Dimer fixes the COM of the cell during SP searches by projection translational components out.
  • During SP searches reconstruction we deterministically chose the dimer to axis to improve reproducibility.
  • During SP searches we utilise the fixed COM in the SP comparison step.
  • Potential's hessian function is specified as non-mass weighted and a mass-weight function is included.
  • Increased default MAX_GHOST_RATIO for neigh::List.
  • Changed catalogue to write in Cereal's portable_binary format.
  • Split poisoned mechanisms into SP/Minima poisoned.
  • Renamed xise to ssize!
  • New options for EAM parsing to support debugging and alternative tabulations.

Bugfixes

  • EAM Hessian bug fixed (was calculating slightly wrong Hessians!).
  • EAM potential parser handles tabulations with numP != numR correctly.
  • EAM potential does not require the same number of types in-use/available just that in-use is a subset of available.

Meta

  • Cmake's DOWNLOAD_EXTRACT_TIMESTAMP Warnings fixed.
  • Removed CI macOS builds due to openMP bug on on GitHub actions runners.

Version 0.8.0

First release to actually do any KMC! This release introduces the Basin class for performing N-fold way KMC as well as: serialisation support for the catalogue; an adaptive catalogue and a Master s API changed (again!).

Added

  • New Basin class for performing KMC simulations
  • New lattice functions: add_atoms(), motif_to_lattice(), remove_atoms(), remove_sphere().
  • New refine_tol() function in Catalogue.
  • New reconstruct() method in Catalogue.
  • New dprint utility function.
  • Catalogue has serialisation support (hence all serialised members of the catalogue do to).
  • Catalogue environments expose their delta_max.
  • Catalogue has a method to calculate the (approximate) symmetries a geometry has.
  • Dimer::Exit has a new return code.
  • Many new options in Master::Options.
  • New Xoshiro constructor to properly seed from std::random_device.
  • Box has a new min_image calculator method.

Changed

  • template_for() enhanced.
  • Catalogue now sets delta_max of environments as minimum of Options.delta_max and the appropriate function of Fingerprint.r_min() enabling a more general default.
  • Catalogue environment's set_mech function moved to a Catalogue method.
  • Mechanism's members tweaked to encode more reconstruction info.
  • Hessians now contain zeros for frozen atoms instead of only being n_active x n_active to facilitate future conditioning and make them more like gradients.
  • Master's default option mech_tol increased.
  • Master's API has changed to facilitate new features + MPI.
  • Changed the base type of Hash

Bugfixes

  • Typo in SoA::operator=
  • SoA::rebind made const correct.
  • Environments in the catalogue are allowed to have no mechanisms.
  • Catalogue works correctly on the second pass (memoization bug).

Meta

  • New dependency Cereal
  • Now uses ccache in developer mode.
  • Fixed openMP compilation in MacOS cloud.

Version 0.7.0

Overhauled saddle-point finding including: returning the new Mechanism class, automatic mechanisms symmetry identification and discovery and history dependant dimer searches.

Added

  • New Mechanism class.
  • New rebuild_geo_from_nl() geometry function.
  • The Master class added which is an improved version of the MasterFinder class.

Changed

  • Dimer's interface changed.
  • Generalised some geometry functions: rmsd(), grmsd().
  • Potentials now compute mass weighted Hessians.
  • EAM hessian computation made more cache efficient.

Removed

  • The MasterFinder class was removed.

Bugfixes

  • Return wrong value in examples/env/geometry.cpp.
  • Fix EAM parser bug not reading masses correctly.
  • Fix bug in finder which forgot to std::swap two states.

Version 0.6.0

This release introduces local environments, the catalogue and implementation of our invariant and tolerant matching algorithm.

Added

  • New Catalogue class.
  • New Fingerprint class.
  • New canon_hash() function.
  • New geometry functions: centroid(), rmsd(), grmsd(), for_equiv_perms().
  • New ortho_onto() function.
  • New Colour property.
  • New Geometry class.
  • New property Hash.
  • New meta programming utility is_narrowing_conversion_v.
  • Atom has a default constructor.
  • VoS::atom_t exposes the underlying atom type.
  • New internal graph class.

Meta

  • New dependencies Nauty and xxHash

Version 0.5.0

This release introduce saddle-point finding and min->sp->min pathway finding. The concept of a generic potential was made more concrete to prevent a template explosion.

Added

  • New Dimer saddle-point finder.
  • New Rotor class.
  • New perturb() function
  • New MasterFinder class.
  • SoA has a new rebind method.

Changed

  • Generalised StepLBFGS's .newton_step().
  • Generic potential API + constructor changes
  • Unified minimiser, saddle finder and dimer return codes to follow C conventions (truthy on failure);
  • Spline methods clamp input.

Removed

  • LBFGS no longer has special handling for dimer classes.

Bugfixes

  • Const-corrected Generic::gradient.
  • Padded spline with terminator to fix-up floating point rounding errors.

Version 0.4.0

This release introduces generic potentials and the first concrete potential into openFLY, EAM. The EAM implementation includes support for analytic Hessians and is fully openMP parallelised. Additionally, an efficient parallel implementation of the LBFGS minimiser is included.

Added

  • New Delta property.
  • New StepLBFGS class.
  • New Spline utility class.
  • New DataEAM class with eam/fs parsing.
  • New potential::Generic class.
  • New EAM class.
  • New xize utility function.
  • New LBFGS class.
  • New Hessian class.
  • Frozen property has a tag to enable GSD IO.

Changed

  • fly::near() now has customizable tolerances.
  • neigh::List's update() API changed.
  • SoA's converting constructors are now SFINE friendly.
  • SoA's base classes are now public.
  • TypeMap's converting constructor is now SFINE friendly.
  • De-generalised SoA's converting constructors to allow implicit casts.
  • Read methods on BinaryFile are const.
  • LBFGS force tolerance default tightened.
  • Spline clamps interval.

Bugfixes

  • Box (Ortho and Triclinic, valid bounds now include zero).

Version 0.3.0

The second alpha version of openFLY, this release brings neighbour-list support to libFLY.

Added

  • Neighbour-list support via the neigh::List class.
  • Internal Vector class to replace std::vector.
  • Xoshiro class as the PRNG.
  • Box has a new get() method to fetch the underlying std::variant.
  • visit utility function.
  • neighbour::sort function to optimise ordering for neighbour operations.
  • operator= for the Atom class
  • New template_for utility function.
  • Added min_width member to crystal specialisations.

Changed

  • Property's array_ref_t is now an Eigen::Map to disallow resizing of SoA's individual arrays.
  • SoA's destructive_resize now returns a boolean.
  • Allow zero length SoA s.
  • BinaryFile internals reworked to support clang.
  • VoS uses the Vector class.

Removed

  • Removed the Orthorombic's deprecated member min-image.
  • Removed Box default constructor.

Bugfixes

  • Crystal systems gen_image marked const.
  • Fixes to test and examples that assumed 3D.
  • SoA's operator() was broken.
  • SoA's resize was broken.

Meta

  • vcpkg + gsd are now submodules so all dependencies are tracked by Dependabot!
  • Many documentation enhancements.

Version 0.2.0

The first released alpha version of openFLY! This is a minimal feature-set release with just the base classes that underpin openFLY as well as binary IO.

Added

  • Binary IO using the GSD format through the BinaryFile class.
  • Property base class template.
  • TypeMap class template.
  • Supercell class template.
  • SoA class template.
  • VoS class template.
  • Atom class template.
  • Box class and specialised crystal systems that it is built on.
  • The utility.hpp file containing many utilities.
  • New CI workflow now includes C++20 and Intel compilers, MSVC removed due to compiler bug.

Changed

  • GPL-2.0 -> GPL-3.0-or-later.

Meta

  • Hdoc is no longer used to build the documentation.

Version 0.1.0 pre-release

Continuous pre-release, not currently in a usable state.