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[WIP] ANI lambda - #666

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IgnacioJPickering wants to merge 13 commits into
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feature/ipickering/ani-lambda
Open

[WIP] ANI lambda#666
IgnacioJPickering wants to merge 13 commits into
mainfrom
feature/ipickering/ani-lambda

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@IgnacioJPickering

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@JonathanSemelak

Not ready for use yet, also it is doubtful if this idea makes sense or not.

Missing:

Implementation for MBIS / lennard jones / dispersion
Implementation for xtb repulsion
Scaling of energy shifter

All of which are crucial for testing

Examples in examples/ti_example.py and examples/ti_example_2.py

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