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feat: Override Pair Potentials (#1805) #1826

Merged
merged 27 commits into from Apr 8, 2024
Merged

feat: Override Pair Potentials (#1805) #1826

merged 27 commits into from Apr 8, 2024

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trisyoungs
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@trisyoungs trisyoungs commented Mar 26, 2024 •
edited

Provides new options to define PairPotential "overrides" which can add to or completely replace base pair potentials generated autouatically.

Closes #1805.

@trisyoungs
Remove old fwds dec.
49c8829
@trisyoungs
Add initial PairPotentialOverride class.
230596b
@trisyoungs
Remove old keyword enum.
3e518dc
@trisyoungs
Reimagine things a bit, add old-style I/O.
ca6bc47
@trisyoungs
Add new unit tests dir for pairpotentials and test analytic energy an…
9f25106 
…d force against tabulated.
@trisyoungs
Split up forcefield tab pages.
909991b
@trisyoungs
Fix comments.
df65e46
@trisyoungs
Default to Add.
908e345
@trisyoungs
Model for PairPotentialOverride.
8335c60
@trisyoungs
Editing of overrides in GUI (no add/remove yet).
6284151
@trisyoungs
Rename variables.
083fd54
@trisyoungs
Defaults for atom type name matches.
45cc8eb
@trisyoungs
Convenience function to disable all (but a specific) module when test…
8a8fc0b 
…ing.
@trisyoungs
Add pair potential overrides unit test.
160aae1
@trisyoungs
Split pait potential generation up into three separate stages.
fa61789
@trisyoungs
Remove Cosine truncation scheme (bad, never used) and refactor analyt…
1519553 
…ic energy / force routines.
@trisyoungs
Don't store atom type pointers in PairPotential.
9976d73
@trisyoungs
Add ctor for PairPotential not based on AtomTypes.
c4b8572
@trisyoungs
Simplify call.
01fc980
@trisyoungs
Finalise override potential application.
46c5034
@trisyoungs
Working unit tests.
669af14
@trisyoungs
Don't forget to clear overrides.
b7788bb
@trisyoungs
Move overrides to CoreData.
1d51e61
@trisyoungs
TOML serialisation.
1883148
@trisyoungs
Add override systemtest to catch TOML round-trip errors.
08ce329
@trisyoungs
Turn off TOML again.
7d39496
@trisyoungs trisyoungs marked this pull request as ready for review March 26, 2024 16:03
rprospero
rprospero approved these changes Apr 2, 2024
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Overall, things look good, but I'm worried that this might be the point where we have to start thinking about the backward compatibility handling code.

src/classes/potentialMap.cpp Show resolved Hide resolved
src/main/keywords_pairPotentials.cpp Show resolved Hide resolved
@trisyoungs trisyoungs mentioned this pull request Apr 4, 2024
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@trisyoungs trisyoungs changed the title 1805 Override Pair Potentials feat: Override Pair Potentials Apr 5, 2024
@trisyoungs trisyoungs changed the title feat: Override Pair Potentials feat: 1805 Override Pair Potentials Apr 5, 2024
@trisyoungs trisyoungs changed the title feat: 1805 Override Pair Potentials feat: Override Pair Potentials (#1805) Apr 8, 2024
@trisyoungs trisyoungs merged commit 42766fa into develop Apr 8, 2024
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@trisyoungs trisyoungs deleted the 1805-override-pair-potentials branch April 8, 2024 13:32
@trisyoungs trisyoungs mentioned this pull request Apr 9, 2024
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@rprospero rprospero rprospero approved these changes

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Allow overriding of interatomic potentials
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@trisyoungs @rprospero