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remove ipi instructions (#41)
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README.md

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@@ -12,50 +12,8 @@ At the moment this package only implements the high-level AtomsCalculators 0.2 i
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- Pair- and site potential building tools
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- Utility calculators
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- [i-PI](https://ipi-code.org) interface
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- Testing tools for calculators
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## i-PI interface
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The interface is based on server and calculator, called driver, interaction.
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Server is setup by either network mode or unixsocket mode.
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Julia server can be started with
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```julia
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using AtomsCalculatorsUtilities.IPI
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# network mode on localhost
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calc = IPIcalculator(ip"127.0.0.1"; port=33415)
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# unixsocket mode with socket at /tmp/ipi_mysocket
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calc = IPIcalculator("mysocket"; unixsocket=true, basename="/tmp/ipi_")
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```
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Julia driver can be started with
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```julia
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using AtomsCalculatorsUtilities.IPI
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sys = # generate system that sets up atom types for the calculator
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calc = # generate a AtomsCalculators calculator
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# network mode on localhost
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run_driver(ip"127.0.0.1", calc, sys; port=33415)
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# unixsocket mode with socket at /tmp/ipi_mysocket
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run_driver("mysocket", calc, sys; unixsocket=true, basename="/tmp/ipi_")
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```
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Note, that you need to give driver AtomsBase structure that defines atom types.
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If you want to change either number or types of atoms, you need to create new driver.
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i-PI protocol requires values for energy, forces and virial.
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If you don't need virial or if your calculator does not support virial calculation,
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you can wrap your calculator to a utility calculator that returns zero virials
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```julia
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using AtomsCalculatorsUtilities.Calculators
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my_zero_vir_calc = ZeroVirialCalculator(mycalc)
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```
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i-PI interface has been moved to an own package at https://github.com/JuliaMolSim/IPICalculator.jl

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