Mkphuthi/intercalation calc [WIP] - #251

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mkphuthi wants to merge 15 commits into

materialyzeai:mainfrom

mkphuthi:mkphuthi/intercalation_calc

Commits on Jun 16, 2026

Add IntercalationCalc for Monte Carlo deintercalation and voltage profiles

mkphuthi
and
claude
committed
5f85300

Commits on Jun 17, 2026

Add MCCalc for canonical Monte Carlo sampling with a generic transformation

mkphuthi
and
claude
committed
3cd9f04
Add docstrings to MCCalc

mkphuthi
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claude
committed
44a24c3
Refactor IntercalationCalc to delegate the MC loop to MCCalc

mkphuthi
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claude
committed
d82063d
Add tests for MCCalc and IntercalationCalc

mkphuthi
and
claude
committed
ac1530b

Commits on Jun 18, 2026

Add _SwapSites composition-conserving swap transformation

mkphuthi
and
claude
committed
1e76400
Add Markov-chain MC algorithm to IntercalationCalc

mkphuthi
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claude
committed
dbdbf80
Pop max_steps in MCCalc._score for both relax modes

mkphuthi
and
claude
committed
6e50775
Track lowest-energy configuration in MCCalc results

mkphuthi
and
claude
committed
6219fa7

Commits on Jun 29, 2026

tests and linting
mkphuthi
committed
b2813d1
Merge branch 'main' into mkphuthi/intercalation_calc
rul048
authored
ebf62de

Commits on Aug 11, 2026

Merge branch 'main' into mkphuthi/intercalation_calc
shyuep
authored
effff6d
Import IntercalationCalc in __init__.py
rul048
authored
a3c1440
Update datetime import and timezone usage
rul048
authored
597b9dd

Commits on Aug 12, 2026

fix: correct calc() override signatures and Optional narrowing for mypy
rul048
committed
aa604b5