diffsims
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pyxem
An open-source Python library providing utilities for simulating diffraction
#### Description of the change This depends on #205 and adds Examples to the documentation. #### Progress of the PR - [x] [Docstrings for all functions](https://github.com/numpy/numpy/blob/master/doc/example.py) - [x] Unit tests...
Just creating an issue tracking what needs to be done before a 0.6.0 release. My plan is to have this release be at least (semi-stable) and potentially we could think...
By module. crystallography: - [ ] get_hkl() - [ ] get_highest_hkl() - [ ] get_equivalent_hkl()
**Describe the bug** Rotation of a `ReciprocalLatticeVector`, `g`, with a `Rotation` from orix, `R`, throws an error. The multiplication uses `Quaternion.__mul__()`. There, the `other` being multiplied, here `g`, fails the...
**Is your feature request related to a problem? Please describe.** There are now multiple parametrizations of atomic scattering parameters in the code: * Doyle-Turner: https://github.com/pyxem/diffsims/blob/master/diffsims/structure_factor/atomic_scattering_parameters.py#L39 * International Tables (xtables): https://github.com/pyxem/diffsims/blob/master/diffsims/utils/atomic_scattering_params.py#L22...
When profiling the performance of diffraction pattern simulation, most time was spent in this function. This implementation runs more than three times faster since it reduces the calculation effort through...
This is something that has come up a couple of times when trying to explain the pyxem hierarchy. I think that diffsims needs a logo. I've starting writing a pyxem...
**Description of suspected bug** I use `structure = diffpy.structure.loadStructure()` to import a CIF. This CIF has Ni3+ sites. I attempt to calculate a set of diffraction patterns for this structure,...
I'm working on a monoclinic cocrystal. Running get_rotation_from_z_to_direction in zap_map_generators does not return the correct structure when u (in [uvw]) is nonzero. For example, for 100:  when plotted with...
I realize that this feature request is a pretty vague but I wanted to just bring up some changes to diffsims that I am interested in making, most of which...