refactor: Update ForceKernel and add water forces unit tests#2336

Merged

trisyoungs merged 23 commits intodevelop2from

dissolve2/no-forces-module-node

Mar 18, 2026

Commits on Mar 18, 2026

Rename some args for clarity and consistency.
trisyoungs
committed
Forces calculation goes through ForceKernel rather than statics in ForcesModule.
trisyoungs
committed
Put back the old total forces in processingmodule data so we don't break all the old tests.
trisyoungs
committed
Add test forces calculation to ForceKernel.
trisyoungs
committed
Start adding forces testing for water.
trisyoungs
committed
New function to compare simple (test) and production forces.
trisyoungs
committed
Force kernel always resizes the vectors it is passed.
trisyoungs
committed
Fix typo.
trisyoungs
committed
Add flags to test force calculation, be more clever when assessing differences and use absolute over percentage when necessary.
trisyoungs
committed
Add the REVCON files containing the forces.
trisyoungs
committed
Remove duplicate resize().
trisyoungs
committed
Update forces testing.
trisyoungs
committed
Revert all the percentage stuff in force testing - silly idea.
trisyoungs
committed
Remove debug output.
trisyoungs
committed
Fix test name.
trisyoungs
committed
Set up scaled interactions on test water species.
trisyoungs
committed
Update water force tests (not quite passing yet), remove old tests.
trisyoungs
committed
Variable rename for consistency.
trisyoungs
committed
Add correct two-point linear interpolation over end interval, use auto.
trisyoungs
committed
Update forces test for water.
trisyoungs
committed
Pair potential cutoffs tests.
trisyoungs
committed
Adjust PairPotential::range_ to ensure that the full requested potential range is achieved.
trisyoungs
committed
Update water forces test to account for oddity re DL_POLY reference data.
trisyoungs
committed

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refactor: Update ForceKernel and add water forces unit tests#2336

refactor: Update ForceKernel and add water forces unit tests#2336
trisyoungs merged 23 commits intodevelop2from
dissolve2/no-forces-module-node

Commits on Mar 18, 2026

Rename some args for clarity and consistency.

Forces calculation goes through ForceKernel rather than statics in ForcesModule.

Put back the old total forces in processingmodule data so we don't break all the old tests.

Add test forces calculation to ForceKernel.

Start adding forces testing for water.

New function to compare simple (test) and production forces.

Force kernel always resizes the vectors it is passed.

Fix typo.

Add flags to test force calculation, be more clever when assessing differences and use absolute over percentage when necessary.

Add the REVCON files containing the forces.

Remove duplicate resize().

Update forces testing.

Revert all the percentage stuff in force testing - silly idea.

Remove debug output.

Fix test name.

Set up scaled interactions on test water species.

Update water force tests (not quite passing yet), remove old tests.

Variable rename for consistency.

Add correct two-point linear interpolation over end interval, use auto.

Update forces test for water.

Pair potential cutoffs tests.

Adjust PairPotential::range_ to ensure that the full requested potential range is achieved.

Update water forces test to account for oddity re DL_POLY reference data.