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CHANGELOG.md

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Release notes

Version 2024.2.1, - 2024-09-09

Changed

  • fixed windows installation and compilation

Version 2024.2, - 2024-09-07

Changed

  • Switch to a git submodule for the source of the upstream objcryst project

Fixed

  • update the ScatteringComponentList when a Scatterer is removed from a Crystal. [fixes diffpy/pyobjcryst#41]

Version 2024.1.1, - 2024-02-06

Added

  • Make sure Molecule::BuildConnectivityTable() always list all atoms, even if their connectivity list is empty (pathological case)

Version 2022.1.4, - 2022-12-03

Added

  • Add UnitCell::ChangeSpaceGroup(), which updates lattice parameter symmetry constraints.

Changed

  • Take into account spacegroup clock in UnitCell::GetLatticePar and InitMatrices
  • Throw an exception if alpha, beta or gamma are not within ]0;pi[ in UnitCell::Init()

Version 2022.1.3, - 2022-11-02

Changed

  • the list of HKL reflections will now be automatically be re-generated for a PowderPatternDiffraction when the Crystal's spacegroup changes,
    or the lattice parameters are modified by more than 0.5%
  • Fixed the powder pattern indexing test

Version 2022.1.2, - 2022-10-16

Added

  • Recipes for windows and macOS (arm64) builds
  • PowderPatternDiffraction::GetFhklObsSq() and HasFhklObsSq()

Changed

  • Use a valid XML output for a Molecule RigidGroup (not backwards-compatible)

Version 2021.1.2 - 2021-11-28

Added

  • Add access to the weight (g/mol) for ScatteringPowerAtom and Crystal

Changed

  • Add relative_length_tolerance and absolute_angle_tolerance_degree to SpaceGroupExplorer::Run() and RunAll()
  • Crystal::XMLInput(): add a hook to re-use atomic scattering power when mDeleteSubObjInDestructor is False
  • Better formula for Crystal and Molecule

Fixed

  • Crystal::XMLInput(): take into account mDeleteSubObjInDestructor.

Version 2021.1.1 - 2021-06-04

Added

  • Add 3D crystal visualization widget using py3Dmol.

Changed

  • Improve the indexing functions.
  • Better access to some global optimisation variables.
  • Expose the ZScatterer2Molecule function inside Molecule.h.
  • Add a cylindrical absorption correction (Lobanov & Alte da Veiga).

Version 2017.2.3 - 2020-06-15

Added

  • Move SpaceGroupExplorer in a separate class for non-GUI access. Allow keeping or not the tested spacegroup, or the best solution. Sort solutions by the GoF multiplied by the ratio of the number of non-extinct reflections in the spacegoup relative to P1.
  • MonteCarloObj: add public access to AutoLSQ option
  • OptimizationObj: add access to Options by number or name
  • RefinableObj: provide access to options by name
  • Add STL-type methods (begin, end, size) for ObjRegistry and Molecule objects
  • Add Crystal.GetFormula(). Use formula to automatically name Crystal and DiffractionDataSingleCrystal when imported from CIF and no name is given

Changed

  • Better format for ObjRegistry::Print()
  • sync with upstream-objcryst v2017.2-52-gd5e3585

Fixed

  • Correct EstimateCellVolume estimation for orthorombic F

Version 2017.2.2 – 2019-05-14

Changed

  • Throw invalid_argument when space group lookup fails.
  • Sync with upstream-objcryst v2017.2-37-g5ae17765.

Fixed

  • Infinite recursion in SpaceGroup("bad") and ChangeSpaceGroup("bad").

Version 2017.2.1 – 2019-03-08

Notable differences from version 2017.1.1.

Added

  • Support compilation from standard git-archive tarball, i.e, expand version metadata with export-subst git attribute.
  • Make scons scripts compatible with Python 3 and Python 2.
  • Declare compatible version requirements for client Anaconda packages.
  • Sync with upstream-objcryst v2017.2.

Changed

  • Remove no-op GL functions which are relevant only for fox-objcryst.
  • Anaconda package recipe to use Anaconda C++ compilers.
  • Use c++98 language standard even if Anaconda environment sets later.

Deprecated

  • Macro LIBOBJCRYST_GIT_SHA replaced with LIBOBJCRYST_GIT_COMMIT.
  • Member libobjcryst_version_info::git_sha replaced with git_commit.

Removed

  • Hard-coded diagnostic output in SetPowderPatternObs.

Fixed

  • Source typos, e.g., missed braces, misleading indentation, missing include.
  • Incomplete scons install when shared library fails to build.
  • SetPowderPatternX crash for empty vector argument.
  • Incorrectly doubled return value from GetInversionCenter.
  • Memory leak for a copy-constructed empty CrystVector.