Added methods for handling reciprocal space

• Added the calculation of the reciprocal space vectors and lengths to the Cell objects to support k-point grids.
• Enhanced the molecular spin to always provide a value for the multiplicity. If it is not set, use the number of electrons in the system to give a singlet or doublet.
• Corrected issues with the initial implementation of RDKit.

Adding charge & spin to configurations

Added handling of the charge, spin and active space to configurations in support of MOPAC and the quantum chemistry codes.

RDKit and property database

• Added the ability to transfer a configuration to -- and from -- the native RDKit data structure.
• Implemented a star schema in the SEAMM database for handling properties and descriptors.

This release doesn't itself add visible functionality to SEAMM, but it will allow rapid progress in generating descriptors for ML, as well as saving them and calculated properties in the internal database.

Enhancements and bug fixes for dynamic trajectories (ReaxFF)

Significant enhancements to support ReaxFF style trajectories

• Ability for multiple configurations to share atoms, but with separate coordinates.
• Enhancements for finding molecular templates and subsets associated with them
• Performance enhancements in the databases and in reporting subsets.
• Fixed bugs associated with unit cells, mmcif files for periodic systems, etc.

Bugfix for symmetry handing in CIF files

2021.7.29

Fixed temporary bug in symmetry handling.

Bugfixes for support of PyXtal

Fixed issues with the coordinates when using Open Babel to read and write molecules. Also fixed a problem with CIF files using an alternate name for the symmetry elements.

Fixend internal testing issue

that prevented upload to PyPi.

Upgrades to the system handling

Internal updates to better support Open Babel and handling of systems in flowcharts.

Internal release for work on conda-forge

2021.5.5

Added versioneer.py to the release package.

Yet another internal release

To see if can get conda-forge to work.