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Add symmetry-aware Raman and IR spectroscopy - #36

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mesonepigreco wants to merge 23 commits into

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feature/symmetry-spectroscopy

Commits on Jul 2, 2026
- Fine q-mesh interpolation for the q-space TDSCHA Lanczos (M2+)
  
  mesonepigreco
  and
  claude
  committed
  d29bff1
Commits on Jul 3, 2026
- M3+M4: stochastic-centering windows, batched slot kernel; fix Parseval xfail
  
  mesonepigreco
  and
  claude
  committed
  02d171e
- Report: math, derivations, benchmarks and d3-bubble validation of the
  
  mesonepigreco
  and
  claude
  committed
  2bc3ea9
- Add SpectralFunctions module for q-space interpolation
  mesonepigreco
  committed
  93aea62
- One-shot ASR window design: centering + ASR + symmetrization in a single constrained fit
  
  mesonepigreco
  and
  claude
  committed
  3f7f77c
- Validate fourth-order (D4) interpolation: spectral-function benchmark + tests
  
  mesonepigreco
  and
  claude
  committed
  f291335
Commits on Jul 4, 2026
- Add atomic D3 interpolation centering
  mesonepigreco
  committed
  a6abf0f
- Make atomic D3 centering permutation-aware
  mesonepigreco
  committed
  cde338e
- feat: production validation of atomic_delta on SnTe + report update
  mesonepigreco
  committed
  9c2a3d6
Commits on Jul 6, 2026
- It is not good,
  mesonepigreco
  committed
  2bf421e
Commits on Jul 13, 2026
- Implement symmetric-power factor centering (QSpaceFactorKernel) with constrained geometry fit
  mesonepigreco
  committed
  b1510ff
Commits on Jul 22, 2026
- A lot of things, but still not working.
  mesonepigreco
  committed
  e80bcdb
Commits on Jul 28, 2026
- chore: preserve interpolation experiments before polishing
  mesonepigreco
  committed
  0ceecd5
- refactor: keep only atom-fourier interpolation
  mesonepigreco
  committed
  715ced1
Commits on Jul 30, 2026
- Fix Raman invariant preparation
  mesonepigreco
  committed
  7ef57b5
- Merge pull request #34 from SSCHAcode/fix/raman-invariants-atom-fourier
  mesonepigreco
  authored
  cc76e26
Commits on Aug 2, 2026
- Add argparse CLI with --terminator and plot options to tdscha-plot-data
  mesonepigreco
  committed
  ba803ea
- Save perturbation_modulus in .abc header and restore it on load
  mesonepigreco
  committed
  b4f6dc2
Commits on Aug 5, 2026
- Add symmetry-aware Raman and IR spectroscopy
  mesonepigreco
  committed
  67caa8e
Commits on Aug 6, 2026
- Fix IR dielectric prefactor to use the supercell volume
  mesonepigreco
  committed
  ddb35b7
- Load the spectroscopy ensemble distributed, never on every rank
  
  mesonepigreco
  and
  claude
  committed
  efe9424
- CI: run on juliacall, and stop installing aiida
  
  mesonepigreco
  and
  claude
  committed
  43c8d05
- CI: build mpi4py against the system MPI, and detect when it is not
  
  mesonepigreco
  and
  claude
  committed
  dc4bbdd

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Add symmetry-aware Raman and IR spectroscopy - #36

Add symmetry-aware Raman and IR spectroscopy#36
mesonepigreco wants to merge 23 commits into
mainfrom
feature/symmetry-spectroscopy

Commits on Jul 2, 2026

Fine q-mesh interpolation for the q-space TDSCHA Lanczos (M2+)

Commits on Jul 3, 2026

M3+M4: stochastic-centering windows, batched slot kernel; fix Parseval xfail

Report: math, derivations, benchmarks and d3-bubble validation of the

Add SpectralFunctions module for q-space interpolation

One-shot ASR window design: centering + ASR + symmetrization in a single constrained fit

Validate fourth-order (D4) interpolation: spectral-function benchmark + tests

Commits on Jul 4, 2026

Add atomic D3 interpolation centering

Make atomic D3 centering permutation-aware

feat: production validation of atomic_delta on SnTe + report update

Commits on Jul 6, 2026

It is not good,

Commits on Jul 13, 2026

Implement symmetric-power factor centering (QSpaceFactorKernel) with constrained geometry fit

Commits on Jul 22, 2026

A lot of things, but still not working.

Commits on Jul 28, 2026

chore: preserve interpolation experiments before polishing

refactor: keep only atom-fourier interpolation

Commits on Jul 30, 2026

Fix Raman invariant preparation

Merge pull request #34 from SSCHAcode/fix/raman-invariants-atom-fourier

Commits on Aug 2, 2026

Add argparse CLI with --terminator and plot options to tdscha-plot-data

Save perturbation_modulus in .abc header and restore it on load

Commits on Aug 5, 2026

Add symmetry-aware Raman and IR spectroscopy

Commits on Aug 6, 2026

Fix IR dielectric prefactor to use the supercell volume

Load the spectroscopy ensemble distributed, never on every rank

CI: run on juliacall, and stop installing aiida

CI: build mpi4py against the system MPI, and detect when it is not