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FDMNES additions for 2026.2.0 - #18

Merged

newville merged 52 commits into

xraypy:mainfrom

maurov:dev_2026_2

Aug 28, 2026

Merged

FDMNES additions for 2026.2.0#18
newville merged 52 commits into
xraypy:mainfrom
maurov:dev_2026_2

Commits on May 22, 2026
- move to larixite.fdmnes module
  maurov
  committed
  2a4a91b
- fix import
  maurov
  committed
  91b5ac4
- fix imports
  maurov
  committed
  d6b73a1
- add yaml store/restore
  maurov
  committed
  dafcc4e
- add dump at input write
  maurov
  committed
  d29d1c5
- add visulize
  maurov
  committed
  5c14e66
- visualize with covalent radius
  maurov
  committed
  e116cbb
- better visualize central absorber
  maurov
  committed
  105a6d0
- use vesta color from pymatgen (hard coded)
  maurov
  committed
  5a4e978
- try lighter absorber
  maurov
  committed
  0a398da
- start migrating coordination environment analysis from struct2xas
  maurov
  committed
  9ebd5c7
- coordination environment analysis by shell
  maurov
  committed
  15b4cd3
- add ce_symbols
  maurov
  committed
  1c6cdc0
- add ce description
  maurov
  committed
  25368f4
- add tests
  maurov
  committed
  a6fe670
- add tests visualize
  maurov
  committed
  ccc3ac4
- improve colors output
  maurov
  committed
  b03f65a
- return outsbatch
  maurov
  committed
  53f6201
Commits on May 26, 2026
- start parsing output sims
  maurov
  committed
  a587652
- restore input
  maurov
  committed
  7fd4d02
- avoid multiple messages
  maurov
  committed
  0764fd6
- WIP: parse output
  maurov
  committed
  f17ac8e
Commits on May 27, 2026
- fix parsing output
  maurov
  committed
  45a601f
- add e0/efermi proprierties
  maurov
  committed
  033977e
- add energy/mu properties
  maurov
  committed
  dcc1e11
- refactor search_jobs returning dict with only inputs from the _params.yaml
  maurov
  committed
  54aa5bf
- minor docstring
  maurov
  committed
  3c0915b
- start models
  maurov
  committed
  918c690
- add note on polarization
  maurov
  committed
  d3a2c7b
- start math module, import convolution from Larch (TODO: move here to mantain only one version)
  maurov
  committed
  ce40623
- full local copy of convoluition
  maurov
  committed
  0e79588
- inheritance from base model for FdmnesXasSim
  maurov
  committed
  ba2bbbe
Commits on May 28, 2026
- revert back to a separate temporary project (a.k.a. melezia)
  maurov
  committed
  a6e12ab
- add total number of atoms, remove _round_up
  maurov
  committed
  a0704ca
- some notes for future devs
  maurov
  committed
  95efa90
Commits on May 29, 2026
- more sbatch options
  maurov
  committed
  241a9a0
- add run_sbatch
  maurov
  committed
  88fb6fd
- update esrf sbatch
  maurov
  committed
  5acd309
- fix bug
  maurov
  committed
  5d302d2
- minor improvements
  maurov
  committed
  f453bb7
- fix running from jupyter-slurm
  maurov
  committed
  f14ec6c
Commits on May 31, 2026
- add convolution + refactor key logics
  maurov
  committed
  8f89230
- init bug fix
  maurov
  committed
  a1a3d96
- implement cif file directly to fdmnes
  maurov
  committed
  69b3aa8
- green/scf at input
  maurov
  committed
  7a09abc
- fix dec is not value
  maurov
  committed
  5f25605
Commits on Jun 2, 2026
- fix bug if fileout prefix none
  maurov
  committed
  f668c83
- add more convolution params
  maurov
  committed
  c82da52
- force conv_out
  maurov
  committed
  b8904a0
Commits on Jun 3, 2026
- more control on sbatch inputs
  maurov
  committed
  cd8be36
Commits on Jun 23, 2026
- update changes
  maurov
  committed
  bef9f0e
Commits on Aug 28, 2026
- reviewed and ready for merge
  maurov
  committed
  80bc401

Commits

Commits on May 22, 2026

Commits on May 26, 2026

Commits on May 27, 2026

Commits on May 28, 2026

Commits on May 29, 2026

Commits on May 31, 2026

Commits on Jun 2, 2026

Commits on Jun 3, 2026

Commits on Jun 23, 2026

Commits on Aug 28, 2026