@@ -12,50 +12,8 @@ At the moment this package only implements the high-level AtomsCalculators 0.2 i
1212
1313- Pair- and site potential building tools
1414- Utility calculators
15- - [ i-PI] ( https://ipi-code.org ) interface
1615- Testing tools for calculators
1716
1817## i-PI interface
1918
20- The interface is based on server and calculator, called driver, interaction.
21- Server is setup by either network mode or unixsocket mode.
22-
23- Julia server can be started with
24-
25- ``` julia
26- using AtomsCalculatorsUtilities. IPI
27-
28- # network mode on localhost
29- calc = IPIcalculator (ip " 127.0.0.1" ; port= 33415 )
30-
31- # unixsocket mode with socket at /tmp/ipi_mysocket
32- calc = IPIcalculator (" mysocket" ; unixsocket= true , basename= " /tmp/ipi_" )
33- ```
34-
35- Julia driver can be started with
36-
37- ``` julia
38- using AtomsCalculatorsUtilities. IPI
39-
40- sys = # generate system that sets up atom types for the calculator
41- calc = # generate a AtomsCalculators calculator
42-
43- # network mode on localhost
44- run_driver (ip " 127.0.0.1" , calc, sys; port= 33415 )
45-
46- # unixsocket mode with socket at /tmp/ipi_mysocket
47- run_driver (" mysocket" , calc, sys; unixsocket= true , basename= " /tmp/ipi_" )
48- ```
49-
50- Note, that you need to give driver AtomsBase structure that defines atom types.
51- If you want to change either number or types of atoms, you need to create new driver.
52-
53- i-PI protocol requires values for energy, forces and virial.
54- If you don't need virial or if your calculator does not support virial calculation,
55- you can wrap your calculator to a utility calculator that returns zero virials
56-
57- ``` julia
58- using AtomsCalculatorsUtilities. Calculators
59-
60- my_zero_vir_calc = ZeroVirialCalculator (mycalc)
61- ```
19+ i-PI interface has been moved to an own package at https://github.com/JuliaMolSim/IPICalculator.jl
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