howto:ipi
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howto:ipi [2021/04/16 13:58] – jglan | howto:ipi [2021/04/16 14:09] – jglan | ||
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i-PI is composed of a Python server (i-pi itself, that does not need to be compiled but only requires a relatively recent version of Python and Numpy) that propagates the (path integral) dynamics of the nuclei, and of an external code that acts as a client and computes the electronic energy and forces. | i-PI is composed of a Python server (i-pi itself, that does not need to be compiled but only requires a relatively recent version of Python and Numpy) that propagates the (path integral) dynamics of the nuclei, and of an external code that acts as a client and computes the electronic energy and forces. | ||
- | {{: | + | The i-PI manual can be found in {{: |
- | Please cite the following paper if you use I-PI | + | Please cite [[https:// |
- | 1. [[https:// | + | Published work using I-PI with CP2K: |
- | 2. [[https://aip.scitation.org/ | + | [[https://pubs.acs.org/ |
+ | |||
+ | [[https:// | ||
+ | |||
+ | [[https:// | ||
===== Download i-PI from Github ===== | ===== Download i-PI from Github ===== | ||
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</ | </ | ||
- | ===== Run I-PI with CP2K in a supercomputer ===== | + | ===== Run I-PI with CP2K on a supercomputer ===== |
To run I-PI with CP2K on a supercomputer is also straightforward, | To run I-PI with CP2K on a supercomputer is also straightforward, | ||
howto/ipi.txt · Last modified: 2024/01/03 13:08 by oschuett