Energy response#523

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viktorsvahn wants to merge 25 commits into

ddmms:mainfrom

viktorsvahn:energy_response

Commits on Jul 16, 2026

added scalig polarizability test

viktorsvahn
authored and
ElliottKasoar
committed
added scalig polarizability test

viktorsvahn
authored and
ElliottKasoar
committed
smal changes

viktorsvahn
authored and
ElliottKasoar
committed
small changes

viktorsvahn
authored and
ElliottKasoar
committed
latest

viktorsvahn
authored and
ElliottKasoar
committed
latest, forgot metrics.yml

viktorsvahn
authored and
ElliottKasoar
committed
Electric field response, rather than total energy, is now measured.

viktorsvahn
authored and
ElliottKasoar
committed
This will now cover energy response over different organic molecule datasets.

viktorsvahn
authored and
ElliottKasoar
committed
Updated energy response analysis. Not finihsed yet.

viktorsvahn
authored and
ElliottKasoar
committed
more changes to analysis

viktorsvahn
authored and
ElliottKasoar
committed
removed old scaling_pol junk

viktorsvahn
authored and
ElliottKasoar
committed
some changes

viktorsvahn
authored and
ElliottKasoar
committed
The energy_response calc is now fully functioning

viktorsvahn
authored and
ElliottKasoar
committed
Started fixing the analysis

viktorsvahn
authored and
ElliottKasoar
committed
Fixed incorrect handling of cached data

viktorsvahn
authored and
ElliottKasoar
committed
The script now evaluates all files in the data dir without the need for an explicit list.

viktorsvahn
authored and
ElliottKasoar
committed
Energy response analysis now runs without error

viktorsvahn
authored and
ElliottKasoar
committed
Almost fully functioning test. Only problems reside with the app.

viktorsvahn
authored and
ElliottKasoar
committed
Fixed errenous calculations, missing plots and 3D structures within the app

viktorsvahn
authored and
ElliottKasoar
committed
models.yml is now the same as in the original repo.

viktorsvahn
authored and
ElliottKasoar
committed
Revert models.yml changes
ElliottKasoar
committed
Fix imports
ElliottKasoar
committed
Simplify and fix reading input data
ElliottKasoar
committed
Set precision parameter for calculator
ElliottKasoar
committed
Apply pre-commit and remove Windows characters
ElliottKasoar
committed

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Energy response#523

Energy response#523
viktorsvahn wants to merge 25 commits into
ddmms:mainfrom
viktorsvahn:energy_response

Commits on Jul 16, 2026

added scalig polarizability test

added scalig polarizability test

smal changes

small changes

latest

latest, forgot metrics.yml

Electric field response, rather than total energy, is now measured.

This will now cover energy response over different organic molecule datasets.

Updated energy response analysis. Not finihsed yet.

more changes to analysis

removed old scaling_pol junk

some changes

The energy_response calc is now fully functioning

Started fixing the analysis

Fixed incorrect handling of cached data

The script now evaluates all files in the data dir without the need for an explicit list.

Energy response analysis now runs without error

Almost fully functioning test. Only problems reside with the app.

Fixed errenous calculations, missing plots and 3D structures within the app

models.yml is now the same as in the original repo.

Revert models.yml changes

Fix imports

Simplify and fix reading input data

Set precision parameter for calculator

Apply pre-commit and remove Windows characters