Tracking develop branch issues:

[tacaswell]

• ~~ pixi run install-editable does not place compiled programs convcell & LATTIC into .pixi/envs//bin; (N.B. pixi run install does do this)~~ (moved below)

• comment in GSASIIphsGUI.py: "XXX I suspect this is Unix-specific -- need porting help!". Is this still relevant?

• Best way to read & write configuration info to an external file?

  • will use configparser. Has r/w capabilities in stdlib; Don't need more sophisticated features of toml, etc.

• running tests/test_scripting.py fails due to "path hacking"; problem seems to be within pytest, but is not seen with the other self-tests.

  • Tom will make path-hacking test "opt in" via a PR (done in ca6402f, BHT)

• can pixi install & install-editable run the GSAS-II/install/save_versions.py script (before copying files) or perhaps this should be made into a git smudge activity?

  • use setuptools-scm or put command into the pixi.toml file
  

Originally posted by @briantoby in #134 (comment)

[tacaswell]

I made a new issue for this rather than using a comment is a merged PR.

[briantoby]

Installation tasks @briantoby:

• Build old-style binary .tar files (BHT)

• Build gsas2full style self-updating self-installer w/develop branch (BHT)

• confirm that switching branches does not break gsas2full installation (BHT)

  • win
  • Mac
  • linux

• Implement tradition version numbering (X.Y.Z type) for GSAS-II; saving version #s as tags (BHT)

  • read https://jacobtomlinson.dev/effver/ and think about versioning concepts
  • linear # tagging script revised to also increment minor version # & new script written to increment mini #.
  • X.Y.Z version now in the importable file (though not accessed yet by code).

• Test the binary self-installers (gitstrap & in main code) with develop & 3.12 or 3.13 & new binaries.

  • win
  • Mac

Self-tests @briantoby:

• scriptref.py not producing same results on Windows as in MacOS & Linux
• should tests be made faster?
• Add test for texture

[briantoby]

@tacaswell Here is stuff that I'd like your help with:

• pixi run install-editable does not place compiled programs convcell & LATTIC into path (.pixi/envs/bin) could that be fixed?

• Implement a conda package for GSAS-II develop branch; N.B. at some future point this will be renamed to main

More long range, but for people who have a traditionally-installed (non self-updating) version of GSAS-II, I'd like still generate a message that shows how far the installed version is behind from the current version. Any thoughts on how to find this out?

Low priority: It is not clear to me how pixi would use one python environment for building and installing GSAS-II and another for running it, but I have left some comments on how different conda environments might be deployed in the TODO comment in pixi.toml,

[briantoby]

@tacaswell

• Change needed for pixi install: Need to build windows binaries with gfortran

  I now understand why the smoke test fails on Windows (only). The pixi install on windows is using clang (perhaps OK) and flang-new (llvm-flang 19.1.6 -- not OK). We have only used gfortran with GSAS-II. The binaries produced by clang/flang are definitely more convenient, in that no non-system .dlls are needed, but they fail spectacularly when computing a powder pattern. I really don't want to debug that.

  There is an example for how I build the GSAS-II binaries with gfortran with this messy GH action (which is called by this), but I really don't see where the build configuration for windows is set. Your help is needed.

• pyproject.toml change: add PyCifRW

  The develop branch now requires module PyCifRW (imported as CifFile) for all use (scripting & GUI). This is required in pixi.toml, but I think is needed in pyproject.toml