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JuliaMolSim / AtomsCalculatorsUtilities.jl

Utilities for implementing AtomsCalculators
MIT License
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i-PI driver implementation #15

Closed tjjarvinen closed 2 months ago

tjjarvinen commented 2 months ago

This adds i-PI driver that allows to use AtomsCalculators with ASE and other programs that support i-PI protocol.

Testing the driver routine is a bit tricky, so I'll skip the test now and add it later when we finnish ACU.