Add supramolecular test 1: LNCI16#44

Closed

joehart2001 wants to merge 178 commits intomainfrom

add-supra

Commits on Sep 16, 2025

Add OC157 test
ElliottKasoar
committed
Fix docstrings
ElliottKasoar
committed
Fix scatter for no hoverdata
ElliottKasoar
committed
Add app utils
ElliottKasoar
committed
Save app components in app dir
ElliottKasoar
committed
Rename file
ElliottKasoar
committed
Remove deprecated package
ElliottKasoar
committed
Write structures for app in order
ElliottKasoar
committed
Add ids for loaded components
ElliottKasoar
committed
Add app for OC157 benchmark
ElliottKasoar
committed
Remove mlipx-required files from gitignore
ElliottKasoar
committed
Add run file for OC157 calculation
ElliottKasoar
committed
Refactor OC157 analysis
ElliottKasoar
committed
Add docstrings for OC157 calc helper functions
ElliottKasoar
committed
Ignore numpydoc issues for models
ElliottKasoar
committed
Correct units for OC157 test
ElliottKasoar
committed
Save tooltips for table
ElliottKasoar
committed
Calculate score and rank for all tables
ElliottKasoar
committed
Update OC157 app and generalise assets
ElliottKasoar
committed
Add app utility functions
ElliottKasoar
committed
Add function to run all tabs
ElliottKasoar
committed
Update .gitignore
ElliottKasoar
committed
Refactor app definition
ElliottKasoar
committed
Simplify setting tab callback
ElliottKasoar
committed
Simplify callbacks and add tab description
ElliottKasoar
committed
Build tabs and summary table
ElliottKasoar
committed
Build table and ID from benchmark name
ElliottKasoar
committed
Fix initial weights
ElliottKasoar
committed
Generalise weight builder
ElliottKasoar
committed
Allow weights to be specified when calculating score
ElliottKasoar
committed
Add summary table ID
ElliottKasoar
committed
Remove units from column header
ElliottKasoar
committed
Sync weights between tabs and components
ElliottKasoar
committed
Update summary table from metrics tables
ElliottKasoar
committed
Allow OC157 benchmark to run with pytest
ElliottKasoar
committed
Add slow pytest marker
ElliottKasoar
committed
Add calculation for Li diffusion
ElliottKasoar
committed
Add Orb optional dependency
ElliottKasoar
committed
Test MPA and Orb
ElliottKasoar
committed
Enable running via Docker
ElliottKasoar
committed
Fix analysis for OC157 benchmark
ElliottKasoar
committed
Add analysis for Li diffusion
ElliottKasoar
committed
Update run scripts for Li diffusion
ElliottKasoar
committed
Fix duplicate summary table callbacks
ElliottKasoar
committed
Fix duplicate summary score callback
ElliottKasoar
committed
Allow weights to be zero
ElliottKasoar
committed
Fix ranking models
ElliottKasoar
committed
Fix updating summary metrics
ElliottKasoar
committed
Fix building initial summary table
ElliottKasoar
committed
Add spacing for weight components
ElliottKasoar
committed
Improve generality of WEAS callback
ElliottKasoar
committed
Update MACE optional dependency
ElliottKasoar
committed
Add sorting for tables
ElliottKasoar
committed
Fix weights for differently ordered tables
ElliottKasoar
committed
added S24 calc, analysis and app, added surface directory

joehart2001
authored and
ElliottKasoar
committed
Add function to get table colours
ElliottKasoar
committed
Build tables with correct colours
ElliottKasoar
committed
Update colours when values change
ElliottKasoar
committed
Apply suggestions from code review
ElliottKasoar
committed
Remove unnecessary files
ElliottKasoar
committed
Create NEBs category
ElliottKasoar
committed
Update run scripts
ElliottKasoar
committed
Update callbacks for categories
ElliottKasoar
committed
Fix duplicate placeholder IDs
ElliottKasoar
committed
mkdir for output directory

joehart2001
authored and
ElliottKasoar
committed
update app data path from data/li_diffusion to data/nebs/li_diffusion

joehart2001
authored and
ElliottKasoar
committed
Add plot scatter decorator
ElliottKasoar
committed
Plot NEB scatter
ElliottKasoar
committed
Add option to join scatter points
ElliottKasoar
committed
Plot line between NEB points
ElliottKasoar
committed
Add hidden row ID to tables
ElliottKasoar
committed
Fix saving plots for NEBs
ElliottKasoar
committed
Fix visualising surfaces
ElliottKasoar
committed
Fix weas updating on plots that were not clicked

joehart2001
authored and
ElliottKasoar
committed
Add call callback for plot from table cell
ElliottKasoar
committed
Generalise benchmark name
ElliottKasoar
committed
Save NEB structures to model directories
ElliottKasoar
committed
Enable WEAS trajectories
ElliottKasoar
committed
Add Li diffusion app
ElliottKasoar
committed
Generalise filepaths
ElliottKasoar
committed
Add OC157 test
ElliottKasoar
committed
Fix docstrings
ElliottKasoar
committed
Fix scatter for no hoverdata
ElliottKasoar
committed
Add app utils
ElliottKasoar
committed
Save app components in app dir
ElliottKasoar
committed
Rename file
ElliottKasoar
committed
Remove deprecated package
ElliottKasoar
committed
Write structures for app in order
ElliottKasoar
committed
Add ids for loaded components
ElliottKasoar
committed
Add app for OC157 benchmark
ElliottKasoar
committed
Remove mlipx-required files from gitignore
ElliottKasoar
committed
Add run file for OC157 calculation
ElliottKasoar
committed
Refactor OC157 analysis
ElliottKasoar
committed
Add docstrings for OC157 calc helper functions
ElliottKasoar
committed
Ignore numpydoc issues for models
ElliottKasoar
committed
Correct units for OC157 test
ElliottKasoar
committed
Save tooltips for table
ElliottKasoar
committed
Calculate score and rank for all tables
ElliottKasoar
committed
Update OC157 app and generalise assets
ElliottKasoar
committed
Add app utility functions
ElliottKasoar
committed
Add function to run all tabs
ElliottKasoar
committed
Update .gitignore
ElliottKasoar
committed
Refactor app definition
ElliottKasoar
committed
Simplify setting tab callback
ElliottKasoar
committed
Simplify callbacks and add tab description
ElliottKasoar
committed
Build tabs and summary table
ElliottKasoar
committed
Build table and ID from benchmark name
ElliottKasoar
committed
Fix initial weights
ElliottKasoar
committed
Generalise weight builder
ElliottKasoar
committed
Allow weights to be specified when calculating score
ElliottKasoar
committed
Add summary table ID
ElliottKasoar
committed
Remove units from column header
ElliottKasoar
committed
Sync weights between tabs and components
ElliottKasoar
committed
Update summary table from metrics tables
ElliottKasoar
committed
Allow OC157 benchmark to run with pytest
ElliottKasoar
committed
Add slow pytest marker
ElliottKasoar
committed
Add calculation for Li diffusion
ElliottKasoar
committed
Add Orb optional dependency
ElliottKasoar
committed
Test MPA and Orb
ElliottKasoar
committed
Enable running via Docker
ElliottKasoar
committed
Fix analysis for OC157 benchmark
ElliottKasoar
committed
Add analysis for Li diffusion
ElliottKasoar
committed
Update run scripts for Li diffusion
ElliottKasoar
committed
Fix duplicate summary table callbacks
ElliottKasoar
committed
Fix duplicate summary score callback
ElliottKasoar
committed
Allow weights to be zero
ElliottKasoar
committed
Fix ranking models
ElliottKasoar
committed
Fix updating summary metrics
ElliottKasoar
committed
Fix building initial summary table
ElliottKasoar
committed
Add spacing for weight components
ElliottKasoar
committed
Improve generality of WEAS callback
ElliottKasoar
committed
Update MACE optional dependency
ElliottKasoar
committed
Add sorting for tables
ElliottKasoar
committed
Fix weights for differently ordered tables
ElliottKasoar
committed
added S24 calc, analysis and app, added surface directory

joehart2001
authored and
ElliottKasoar
committed
Add function to get table colours
ElliottKasoar
committed
Build tables with correct colours
ElliottKasoar
committed
Update colours when values change
ElliottKasoar
committed
Apply suggestions from code review
ElliottKasoar
committed
Remove unnecessary files
ElliottKasoar
committed
Create NEBs category
ElliottKasoar
committed
Update run scripts
ElliottKasoar
committed
Update callbacks for categories
ElliottKasoar
committed
Fix duplicate placeholder IDs
ElliottKasoar
committed
mkdir for output directory

joehart2001
authored and
ElliottKasoar
committed
update app data path from data/li_diffusion to data/nebs/li_diffusion

joehart2001
authored and
ElliottKasoar
committed
Add plot scatter decorator
ElliottKasoar
committed
Plot NEB scatter
ElliottKasoar
committed
Add option to join scatter points
ElliottKasoar
committed
Plot line between NEB points
ElliottKasoar
committed
Add hidden row ID to tables
ElliottKasoar
committed
Fix saving plots for NEBs
ElliottKasoar
committed
Fix visualising surfaces
ElliottKasoar
committed
Fix weas updating on plots that were not clicked

joehart2001
authored and
ElliottKasoar
committed
Add call callback for plot from table cell
ElliottKasoar
committed
Generalise benchmark name
ElliottKasoar
committed
Save NEB structures to model directories
ElliottKasoar
committed
Enable WEAS trajectories
ElliottKasoar
committed
Add Li diffusion app
ElliottKasoar
committed
supramolecular calcs

joehart2001
authored and
ElliottKasoar
committed
Add category to documentation
ElliottKasoar
committed
Simplify launching tests
ElliottKasoar
committed
Remove separate launches for surface tests
ElliottKasoar
committed
Remove unused dvc files
ElliottKasoar
committed
Re-add dvc.yaml to gitignore
ElliottKasoar
committed
Document tests (#36)
ElliottKasoar
authored

Commits on Sep 17, 2025

Update dependencies for Python 3.13
ElliottKasoar
committed
Read data files in app on function call
ElliottKasoar
committed
Catch missing missing files when building app
ElliottKasoar
committed
Raise error if no tests found
ElliottKasoar
committed
rm supramolecular files to start fresh
joehart2001
committed
LNCI16 benchmark
joehart2001
committed
Merge updated docs into add-supra branch
joehart2001
committed
Merge remote-tracking branch 'origin/add-example' into add-supra
joehart2001
committed
add docs for LNCI16
joehart2001
committed
remove charged and neural MAE to make it a simpler example for now
joehart2001
committed
update docs
joehart2001
committed
add models back
joehart2001
committed