0.6.0 Release

[CSSFrancis]

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 about a 1.0.0 release not to long after. With a 1.0.0 pyxem/ kikuchipy releases in the future we probably need a more stable diffsims package as well...

Package Maintenance etc.

• Add Deprecations #199
• Add in pre-commit CI to automatically use black formatting #202
• Add Examples to documentation using Sphinx Gallery Use phase class #201

Redesign Simulations:

• Use orix Phase class in DiffractionGenerator Use phase class #201
• Move sampling methods to orix Add Sampling orix#460
• Allow Diffraction generator to pull much of the needed information from the Phase class. Use phase class #201
• Add functionality to DiffractionLibrary
  • Add more descriptive repr
  • Add method to get simulation_index in polar representation Use phase class #201
  • Add a method to visualize the DiffractionLibrary --> use some orix functionality?

Refactors:

• Move AtomicDiffractionGenerator to its own file. I'm not sure if this really should be in diffsims. With packages like abTEM which do this quite a bit better this seems a bit redundant. But maybe others disagree?

Removals/Deprecations:

• Deprecate StructureLibrary --> Removal in 0.7.0
• Remove ReciprocalLatticePoint per deprecation warning
• Deprecate rotation_list_generators, sphere_mesh_generators and zap_map_generators All sampling should be moved to orix
• Deprecate VectorLibrary -->Removal in 0.7.0 (I think the VectorLibrary is just another instance of the
• Remove AtomicDiffractionGenerator??? This functionality is a bit hard to maintain??? Considering things like abTEM exist I'd consider removing this if there isn't too much objection as you can just do a dynamical simulation...

[CSSFrancis]

Some of these things would be good to do but would require more developer time than I think we currently have.

I would shoot for getting in #201 and then calling it good for a 0.6.0 release.

[CSSFrancis]

@hakonanes how do you feel about making a pre-release after #205, #213 , #199 are merged?

Then we can test the orientation mapping in pyxem just to make sure things are wokring the way we would like.

[hakonanes]

Sounds good. You're thinking of a release candidate on PyPI?

[CSSFrancis]

Sounds good. You're thinking of a release candidate on PyPI?

Yea, it just makes it easier for testing in pyxem as we can just install the rc rather than installing from the github repo. It probably really doesn't matter too much but maybe someone else out there is curious and wants to try it :)

[hakonanes]

I'll make a release PR after #209 is in. We can discuss and release tomorrow, if people are OK with this.

[hakonanes]

The release PR is #216.

[hakonanes]

#216 should be ready to be merged into the main branch, and we can then release a 0.6rc1 tag.

I assume you're busy the HyperSpy workshop, @CSSFrancis. Since you're the one asking for the release, we can wait until you give the go-ahead.

[CSSFrancis]

@hakonanes I'll wait until the CI finishes and then merge then we can go ahead!