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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

Commits on May 11, 2026
- update default parameters
  maurov
  committed
  1c09dcf
- type hinting: remove Union
  maurov
  committed
  262cde1
- make xs private
  maurov
  committed
  fe05c8b
- wip: add more keys
  maurov
  committed
  0bb5f84
- add SCF params + make optimize optional
  maurov
  committed
  447df20
- bug fixes
  maurov
  committed
  6344fe6
Commits on May 12, 2026
- synchronize struct2xas from Larch
  maurov
  committed
  bf8269e
- add deprecation warnings
  maurov
  committed
  a5def3c
- renamed to examples
  maurov
  committed
  911b1a4
- migrate struct2xas examples
  maurov
  committed
  8d778e4
- expose some parameters as attrs
  maurov
  committed
  f21695c
- temporary template
  maurov
  committed
  61ca7ad
- reintroduce self.xs for backward compatibility
  maurov
  committed
  a70f9fe
- specify input tolerances for specegroup analyzer
  maurov
  committed
  4ac1f5b
- add make_sbatch
  maurov
  committed
  649eb22
- started CHANGELOG.md
  maurov
  committed
  30050f9
- add more tests
  maurov
  committed
  69bed3c
- lower set_rself logging to debug
  maurov
  committed
  e5097ef
- catch pymatgen warnings
  maurov
  committed
  b15d775
- suppress pymatgen warnings during tests
  maurov
  committed
  c57f79d
- add webapp tests from AI agent
  maurov
  committed
  0117eb5
- jobname in the sbatch
  maurov
  committed
  cca6a9a
- fix sbatch bugs
  maurov
  committed
  f5d321e
Commits on May 13, 2026
- migrate etst from larch
  maurov
  committed
  5423cc4
- fix test workflow
  maurov
  committed
  81351df
- update numpy
  maurov
  committed
  a412398
- update deps
  maurov
  committed
  97e6e4c
- fix workflow?
  maurov
  committed
  c431190
- remove conda installs, pip should be enough
  maurov
  committed
  29b2a57
- fix remove larch deps in struct2xas
  maurov
  committed
  5c623c3
- deps for tests
  maurov
  committed
  64ec4b8
- install all
  maurov
  committed
  2c08f6a
- pip install in the good conda environment
  maurov
  committed
  2d70aa2
- mamba should have pip by default
  maurov
  committed
  794b19f
- fix bug in logger import
  maurov
  committed
  db9346a
Commits on May 19, 2026
- include FDMNES optimize option in the webapp
  maurov
  committed
  439e0a1
- SCF enabled by `optimize
  maurov
  committed
  d70aba3
- update changes
  maurov
  committed
  d5bf8cc
- separate FEFF and FDMNES sections
  maurov
  committed
  a1ba419
- added Green formalism checkbox
  maurov
  committed
  5e6110d
- more documented template
  maurov
  committed
  6b2214d
- fix test
  maurov
  committed
  1117999
- minor fix sbatch
  maurov
  committed
  35fc45e
- store jobs in user home
  maurov
  committed
  f9acbc9
- use .larixite
  maurov
  committed
  475600d
- latest changes before release
  maurov
  committed
  660712e

Commits

Commits on May 11, 2026

Commits on May 12, 2026

Commits on May 13, 2026

Commits on May 19, 2026