Add bindings to ReflectionProfile methods

[ezatterin]

Summary of changes:

• allow to build the library via pip install . outside of a conda env using sysconfig to find the location of the shared libs.

• added python bindings for the ReflectionProfile public methods:

   GetProfile, GetFullProfileWidth, XMLOutput, XMLInput
  

Tested on Ubuntu 24.04 and Windows 11.

[vincefn]

Hi @ezatterin - thanks for the changes and the fix.

Could you add a unit test (for good measure) with the new functions ?

I think the PR also needs a News item according to the template, as explained in https://scikit-package.github.io/scikit-package/programming-guides/billinge-group-standards.html#news-item-practice, but I'll let @Tieqiong or @sbillinge comment on this sicne I'm not yet a practitioner.

[sbillinge]

yes, thanks @ezatterin and @vincefn . The news will turn into the changelog at the next release.

[ezatterin]

Finally made it 🚀 I had to add an additional wrapper to use the assignCrystVector helper function for ReflectionProfile.GetProfile() to accept python sequences as x input, instead of just CrystVector as in the original C++ implementation.

[sbillinge]

Thanks @ezatterin We will review. I added this to the 2026.1.0 release milestone so hopefully it can go out in early Jan if we can merge it.

[sbillinge]

@vincefn please can you check you are ok to merge this? We are moving things forward to the next release so it would be nice to have this in there.

@ezatterin do you think documentation is adequate for folks to know how to use this? Bear in mind that we auto-build API docs from the docstrings, so if these are just library capabilities that may be enough, but if there are interesting things to do with this we could put an example in the docs.

[vincefn]

This looks fine for me, even if I have not had the time to test all the details (notably the changes of the setup.py).

[sbillinge]

@vincefn that is a good point. We should test the build with the new setup.py before merging this, though if it is passing CI, presumably it works as it runs all tests in a clean env on the PR.

I will wait for @ezatterin to comment and then merge.

[ezatterin]

@sbillinge Apologies it took me a while to reply - busy month.

I added a (tested!) usage example to the pyobjcryst.reflectionprofile module docstring, and registered the module in docs/source/api/pyobjcryst.rst (it was missing). IMO this is sufficient at this stage. Let me know your thoughts.

[sbillinge]

@stevenhua0320 would it be possible for you to put in a PR to this repo with updates to the pre-commit.yml so that we can make it pass in the CI? Thanks so much.

[vincefn]

pre-commit.ci run