=========
Changelog
=========


The C++ engine is this repository. Python is ``pydseams``
(`PydSEAMSlib <https://github.com/d-SEAMS/PydSEAMSlib>`_). Lua is
``require("dseams")`` (`yodaStruct <https://github.com/d-SEAMS/yodaStruct>`_).

Unreleased
----------

The C++ API in the book is Doxygen via doxyrest (``api/index``),
the same path as rgpot. The hand function tables are gone.

2.2.5
-----

``subprojects/linkcell.wrap`` is v0.2.4. A static ``libyodaLib.a``
no longer passes ``liblinkcell.so`` to ``ar``. Wrap consumers link
the static archive. Dump doubles parse with ``strtod`` on Apple libc++.

2.2.4
-----

Periodic *k*-nearest graphs via `d-SEAMS/linkcell <https://github.com/d-SEAMS/linkcell>`_ v0.2.2.
``kNearestNeighbourList`` / ``kNearestNeighbourPair`` write packed
``n*k`` nominations. Mutual and union come from one walk. The LAMMPS
dump box is bound spans plus ``xy, xz, yz``; ``periodicDistSq`` recovers
H. Empty frames no longer abort the walker.

Docs orgmode covers the ``seams`` CLI, the Nix flake, and the
three-repo split.

2.2.3
-----

The ``seams`` CLI uses Argum. Help, errors, ice-type counts, and
``--features`` are colorized. ``NO_COLOR`` turns the colors off.

2.2.2
-----

The compiled Python surface is ``pydseams.yoda``. ``_core`` remains an
alias.

2.2.1
-----

- Flake package for ``libyodaLib`` and ``seams`` (Meson, not the
  CMake-era ``yodaStruct`` derivation).

- Live LAMMPS dump session (``nLammpsFrames``,
  ``forEachLammpsFrame``): ``seams --frame N --last M --jobs J``.

- ``BondGraph`` at runtime: ``cutoff``, ``knn``, ``knn-union``. ``seams cages --graph`` adds ``seeded``.

- LAMMPS readers bind ``xu~/~yu~/~zu`` and ``xs~/~ys~/~zs`` when ``x y z``
  are absent.

2.2.0
-----

``seams`` CLI: ``read``, ``chill``, ``chill-plus``, ``cages``. This is the
engine command line.

2.1.2
-----

Removed CMake-era Nix entrypoints that still named the product
``yodaStruct``. Build with pixi or ``nix build``.

2.1.1
-----

CHILL interfacial walk uses the same four-neighbour star as ``c_ij``.
Atoms without four recorded bonds go to water. Seeded affiliation
floods HC and DDC separately.

2.1.0
-----

The C++ engine is this repository. Front ends are not.

- The ``yodaStruct`` Lua/Fennel CLI moved to
  `https://github.com/d-SEAMS/yodaStruct <https://github.com/d-SEAMS/yodaStruct>`_ . ``-Dwith_lua=enabled`` is an
  error that names that repository.

- Python bindings remain in
  `https://github.com/d-SEAMS/PydSEAMSlib <https://github.com/d-SEAMS/PydSEAMSlib>`_ (moved in 2.0.1).

- C++ ``getCorrel`` / ``getIceType`` family and ``reclassifyWater`` return
  ``void``.

2.0.1
-----

Python bindings moved to PydSEAMSlib. This repository is the C++
engine.

2.0.0
-----

Meson replaces CMake. License is MIT. Optional vesin neighbour lists,
Highway SIMD, chemfiles, and readcon-core. Catch2 suite for the
engine.

1.0.0
-----

Initial release. See Goswami et al., J. Chem. Inf. Model. 2020, 60,
2169-2177.