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Migrate validation to Protocol._validate in HybridTopologyProtocol #1740

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Merged
IAlibay merged 25 commits into from
Jan 6, 2026
Merged

Migrate validation to Protocol._validate in HybridTopologyProtocol #1740

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43d6007
Migrate validation to Protocol._validate
IAlibay Dec 5, 2025
2cd56ba
some fixes
IAlibay Dec 5, 2025
70e6d7a
Merge branch 'main' into validate-rfe
IAlibay Dec 5, 2025
f330562
move some things around
IAlibay Dec 8, 2025
95b92b3
Merge branch 'main' into validate-rfe
IAlibay Dec 15, 2025
1e0153e
add validate endstate tests
IAlibay Dec 15, 2025
fe2b879
Merge branch 'validate-rfe' of github.com:OpenFreeEnergy/openfe into …
IAlibay Dec 15, 2025
fbc4554
validate mapping tests
IAlibay Dec 15, 2025
c2f49d2
net charge validation tests
IAlibay Dec 15, 2025
c50f99c
more stuff
IAlibay Dec 22, 2025
9e0d29b
remove old tests
IAlibay Dec 24, 2025
b6d5ecd
Fix up the one test
IAlibay Dec 26, 2025
0605d11
fix a few things
IAlibay Dec 26, 2025
48106a2
fix the remaining tests
IAlibay Dec 26, 2025
5af66e8
cleanup imports
IAlibay Dec 26, 2025
792996e
Add news item
IAlibay Dec 26, 2025
527b870
Merge branch 'main' into validate-rfe
IAlibay Dec 26, 2025
7d17998
fix redefine
IAlibay Dec 27, 2025
d1bd736
Add charge validation for smcs when dealing with ismorphic molecules
IAlibay Dec 27, 2025
5270887
Fix validation
IAlibay Dec 29, 2025
15c753d
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jan 3, 2026
6a8220e
Apply suggestions from code review
IAlibay Jan 6, 2026
ccb8c4f
address missing docs
IAlibay Jan 6, 2026
03503f4
fix test
IAlibay Jan 6, 2026
c88d5b6
Merge branch 'main' into validate-rfe
IAlibay Jan 6, 2026
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26 changes: 26 additions & 0 deletions news/validate-rfe.rst
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Original file line number Diff line number Diff line change
@@ -0,0 +1,26 @@
**Added:**

* The `validate` method for the RelativeHybridTopologyProtocol has been
implemented. This means that settings and system validation can mostly
be done prior to Protocol execution by calling
`RelativeHybridTopologyProtocol.validate(stateA, stateB, mapping)`.

**Changed:**

* <news item>

**Deprecated:**

* <news item>

**Removed:**

* <news item>

**Fixed:**

* <news item>

**Security:**

* <news item>
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