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Fdmnes updates + fully migrate struct2xas from Larch#17

Merged
newville merged 46 commits into
xraypy:mainfrom
maurov:fdmnes_updts_2605
May 19, 2026
Merged

Fdmnes updates + fully migrate struct2xas from Larch#17
newville merged 46 commits into
xraypy:mainfrom
maurov:fdmnes_updts_2605

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@maurov maurov commented May 13, 2026

maurov added 24 commits May 11, 2026 14:43
@maurov
update default parameters
1c09dcf
@maurov
type hinting: remove Union
262cde1
@maurov
make xs private
fe05c8b
@maurov
wip: add more keys
0bb5f84
@maurov
add SCF params + make optimize optional
447df20
@maurov
bug fixes
6344fe6
@maurov
synchronize struct2xas from Larch
bf8269e
@maurov
add deprecation warnings
a5def3c
@maurov
renamed to examples
911b1a4
@maurov
migrate struct2xas examples
8d778e4
@maurov
expose some parameters as attrs
f21695c
@maurov
temporary template
61ca7ad
@maurov
reintroduce self.xs for backward compatibility
a70f9fe
@maurov
specify input tolerances for specegroup analyzer
4ac1f5b
@maurov
add make_sbatch
649eb22
@maurov
started CHANGELOG.md
30050f9
@maurov
add more tests
69bed3c
@maurov
lower set_rself logging to debug
e5097ef
@maurov
catch pymatgen warnings
b15d775
@maurov
suppress pymatgen warnings during tests
c57f79d
@maurov
add webapp tests from AI agent
0117eb5
@maurov
jobname in the sbatch
cca6a9a
@maurov
fix sbatch bugs
f5d321e
@maurov
migrate etst from larch
5423cc4
@maurov maurov marked this pull request as draft May 13, 2026 11:17
@maurov maurov requested a review from newville May 13, 2026 11:18
@maurov maurov added this to the 2026.1.0 milestone May 13, 2026
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maurov commented May 13, 2026

@newville I keep this in draft mode until I am ready with next release and until all tests pass on Github too.

FYI, I added more tests using an AI agent, especially those related to the Web app, where I am not an expert. Please, let me know if you are against it.

newville
newville approved these changes May 13, 2026
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Looks good to me!

@maurov maurov marked this pull request as ready for review May 14, 2026 17:54
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maurov commented May 14, 2026

@newville thanks for reviewing this. If it OK for you, let's go for releasing Larixite 2026.1.0 (and then Larch 2026.2.0)

@maurov maurov mentioned this pull request May 14, 2026
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newville commented May 15, 2026

@maurov yep, sounds good... let me know when you want this merged.

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newville commented May 19, 2026

@maurov Should we merge and release?

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maurov commented May 19, 2026

@newville sorry for not reacting for a while. I wanted to add a couple of more things but I was busy last week. It is done now. Please, feel free to merge it and go for next release.

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maurov commented May 19, 2026

@newville I had to add some last minute and ESRF-related changes, but now you can really merge and release. Thanks!

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newville commented May 19, 2026

@maurov Great! Will merge, and then push a release later today...

@newville newville merged commit ac4e9ce into xraypy:main May 19, 2026
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Missing keywords in fdmnes_xas.tmpl referenced in fdmnes.py

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