Comments (2)
This requires some changes to the symmetry parser, handling cases with fixed values.
This update is likely closely related to #34 which is a larger update to the parsing of the mathematical expressions
from crystal-packing.
There are a number of constraints a site can have on the molecule which is contained within it. These have a rotational component, an x component and a y component. This means that there are 3 parameters which are required to describe the constraints a molecule has to obey to fit into any type of site.
In addition there is the resulting constraints upon the site, being the degrees of freedom which it can move.
These are all properties which should be described as part of the Wyckoff Site, while it probably makes sense to pre-compute the checks of molecular constraints in the creation of the molecule.
from crystal-packing.
Related Issues (20)
- RUSTSEC-2020-0056: stdweb is unmaintained
- Ensure state is returned HOT 1
- Use matrix definition of transform HOT 1
- Visualisation show intersections not being calculated correctly HOT 1
- Performance regression for Shape Instance creation HOT 1
- Deterministic Simulations
- Enforce Periodic and Cartesian Coordinates
- Return iterators rather than vectors HOT 1
- Support non-general wyckoff sites
- Use Shunting-yard algorithm for generating transforms
- Deploy using conda for compatibility to other projects HOT 1
- Create test for cli
- Images of cells are showing off the screen HOT 1
- Only show a single periodic unit cell HOT 1
- Use a proper calculation of energy HOT 1
- Create release on Zenodo allowing citation of work
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from crystal-packing.