Maintenance updates and improve LJ parameter interpolation - #16

Merged

JMorado merged 26 commits into

mainfrom

feature_alchemical_groups

Nov 25, 2025

Commits on Sep 29, 2025

Add alchemical groups
JMorado
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124e6dd
Update environment
JMorado
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4a0c55a
Update README
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63945bf
Fix typos in README
JMorado
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268797f
Fix replacement of name in modification_kwargs
JMorado
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abec88d
Fix setting of MLPotential in strategies
JMorado
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807cffe
Update tests
JMorado
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a8f5607
Update hooks and formatting
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1053fd8
Update environments
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5dfb408
Update action version in workflow
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fe7ce76
Bump Python version from 3.10 to 3.12
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862bd5b
Correct env name
JMorado
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57b48bf
Update pre/post/skp dependencies of MLInterpolationModification
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a7c4478
Update dependencies for ml mods
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402e676
Update order for ml mods
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3b988a4
Keep edge/node ordering
JMorado
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835175a
Bump to version 0.2.2
JMorado
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0b88d6d

Commits on Oct 29, 2025

Add Tang-Toennies to LJSoftCore
JMorado
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841fec3
Updates to OpenFF strategy
JMorado
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6e93c57
Generalise CT
JMorado
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3cd12ce

Commits on Nov 10, 2025

Pass arguments to EMLE+
JMorado
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3ab69df

Commits on Nov 24, 2025

Add option to interpolate between LJ parameters alongside existing LJ energy interpolation
JMorado
committed
3885162

Commits on Nov 25, 2025