0.7.0

Summary

This release sees no user-facing changes in the Avogadro plugin.

The key changes for this release are a couple of breaking API changes in easyxtb:

1. charge and spin are no longer properties of a Calculation object but are instead properties of a Geometry object.

As you can see, the name for the spin-related property has also changed from multiplicity to spin, and it now represents the number of unpaired electrons. This was done in order to align with the meaning of --uhf in xtb and make independent use of easyxtb more intuitive.

This also means that charge and multiplicity can no longer be passed as arguments to the various convenience calculation functions. On the other hand, charge and spin are now valid arguments for the various methods for Geometry creation, and can also be set as normal for instance properties.

2. To improve clarity, the calc module is now the calculate module, and the conf module is now called configuration

This is also partly to reduce common namespace clashes as for example it is often convenient to use calc as the name of a Calculation object.

Changelog

New runtypes

• None

Other new features and improvements

• Make charge and spin properties of a Geometry (#43)
• Rename the calc and conf modules to calculate and configuration respectively

Bug fixes and refinements

• None

Development and documentation

• Add tests for basic IO and calculations with default settings (#44)
• Update the easyxtb README to reflect the API changes