Add PLF547#207

Merged

joehart2001 merged 25 commits intoddmms:mainfrom

Jan 11, 2026

Commits on Jan 8, 2026

Add PLF547 calc

Domantas Kuryla
authored and
ElliottKasoar
committed
Add PLF547 analysis script

Domantas Kuryla
authored and
ElliottKasoar
committed
Add PLF547 analysis metrics

Domantas Kuryla
authored and
ElliottKasoar
committed
add md analysis to pyproject.toml

joehart2001
authored and
ElliottKasoar
committed
add D3 naming to analysis

joehart2001
authored and
ElliottKasoar
committed
plf547 app

joehart2001
authored and
ElliottKasoar
committed
remove /ev after MAE and RMSE as units are handled by metrics.yml

joehart2001
authored and
ElliottKasoar
committed
add D3 to calc and change calc reset to None to allow use of sumcalc

joehart2001
authored and
ElliottKasoar
committed
update uv.lock

joehart2001
authored and
ElliottKasoar
committed
Add missing dvc files
ElliottKasoar
committed
Fix PLF547 data download
ElliottKasoar
committed
Fix charges and spin

Domantas Kuryla
authored and
ElliottKasoar
committed
Update ml_peg/calcs/supramolecular/plf547/calc_plf547.py

kuryla
and
ElliottKasoar
committed
Rename PLF547 for consistency
ElliottKasoar
committed
Remove unused constants
ElliottKasoar
committed
Delete unused info
ElliottKasoar
committed
Set integer charges for PLF547
ElliottKasoar
committed
Update uv.lock
ElliottKasoar
committed
Remove RMSE from PLF547
ElliottKasoar
committed
Add docs for PLF547
ElliottKasoar
committed