2024.2.1

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 https://github.com/diffpy/pyobjcryst/issues/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)

2022.1.4

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()

2022.1.3

• 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

2022.1.2

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)

2022.1.1

Fix osx_arm64 compilation

v2022.1

Update objcryst from upstream:

• Use a valid XML output for a Molecule RigidGroup (vincefn/objcryst#52)
• PowderPatternDiffraction: add GetFhklObsSq() and HasFhklObsSq()

Add recipe for windows build

Release 2021.1.2

• gives access to the weight (g/mol) for ScatteringPowerAtom and Crystal
• avoids crashes when using Crystal::XMLInput(...) when the crystal is not empty, and re-uses the scattering pwoer when possible
• Small correction to GetFormula for Crystal and Molecule

Release 2021.1.1

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).

Release 2017.2.2

Changes since v2017.2.1

Sync with upstream vincefn/objcryst@5ae1776534.

See CHANGELOG.md for detailed release notes.

md5sum

b098b5b5a662cf2c5d38ea185c41d389  libobjcryst-2017.2.2.tar.gz

The attached tarball has expanded version.h file.

Release 2017.2.1

Changes since v2017.1

Update to Fox 2017.2 - vincefn/objcryst@01f120896c
Sync with upstream cctbx/cctbx_project@da87338afa

See CHANGELOG.md for detailed release notes.

md5sum

b2c096b9d52e0d2422a0427d180cf1b1  libobjcryst-2017.2.1.tar.gz

The attached tarball has expanded version.h file.