import issue with diffpy.pdffit2

[briantoby]

Installing diffpy.pdffit2 via conda results in a package that cannot be loaded. I used this command to create a separate Python interpreter with PDFfit2:

conda create -n diffpy.pdffit2_env diffpy.pdffit2 -c conda-forge

This installs Py3.12, gsl, pycifrw, diffpy.structure and many more standard packages (such as numpy).

The package fails to be imported, with the following error:

(base) toby@BHT24 /tmp % conda activate diffpy.pdffit2_env
(diffpy.pdffit2_env) toby@BHT24 /tmp % python
Python 3.12.5 | packaged by conda-forge | (main, Aug  8 2024, 18:32:50) [Clang 16.0.6 ] on darwin
Type "help", "copyright", "credits" or "license" for more information.
>>> import diffpy.pdffit2
Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
  File "/tmp/G2PY11/envs/diffpy.pdffit2_env/lib/python3.12/site-packages/diffpy/pdffit2/__init__.py", line 25, in <module>
    from diffpy.pdffit2.pdffit import PdfFit
  File "/tmp/G2PY11/envs/diffpy.pdffit2_env/lib/python3.12/site-packages/diffpy/pdffit2/pdffit.py", line 29, in <module>
    from diffpy.pdffit2 import pdffit2
ImportError: cannot import name 'pdffit2' from partially initialized module 'diffpy.pdffit2' (most likely due to a circular import) (/tmp/G2PY11/envs/diffpy.pdffit2_env/lib/python3.12/site-packages/diffpy/pdffit2/__init__.py)
>>> 

The same error occurs (with different file paths) if I install diffpy.pdffit2 into the base Python using command

conda install  diffpy.pdffit2 -c conda-forge

[sbillinge]

Thanks for this Brian.

We are right now, as we speak, working on a new release of pdffit2 and pdfgui that brings it up to most recent Python. We can then address these errors.

[briantoby]

This seems to be addressed in diffpy.pdffit2-1.4.3, at least when tested on Intel Mac, but there does not seem to be a osx-arm64 version of diffpy.pdffit2 and the noarch versions are all 1.4.0.

[sbillinge]

@briantoby we are working on the arm64. We hope to have one on pip shortly. It seems hard to build it on conda-forge.

It would be great if you could help test hat we are doing. We have a conda-forge pre-release of pdfgui and pdffit2 for python 3.10-3.12:

conda install -c conda-forge/label/diffpy.pdfgui_rc -c conda-forge/label/diffpy.pdffit2_rc diffpy.pdfgui=3.1.0rc5 diffpy.pdffit2=1.4.4rc4

We should have an arm64 wheel shortly on pip. I guess you need an arm64 build on conda-forge though, right? @Tieqiong and @bobleesj are working on these things.

[briantoby]

FWIW, I do my builds on GitHub and then push the created packages to conda-forge. An example is here: https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/blob/main/.github/workflows/gsas2pkg.yml

I was never able to get builds on conda-forge to work for me.

[sbillinge]

Thanks @briantoby we are kind of working out way back to a similar solution so seeing yours is helpful. Not quite as the easy back there yet...