Welcome to MPPI’s documentation!

Multi Purpose Python Interface.

Python package for managing computations and performing post-processing in QuantumESPRESSO and Yambo.

Install

To install the package you can clone this repository in a local folder, e.g. /home/username/Applications/MPPI. Then move inside the folder and install the package using the pip or the python tools,

python3 setupy install

you can add the –user option, so that the package is installed in the local folder for the python libraries.

You can also install the package using the pip installer, in this case from the same folder run

pip3 install -e .

Note that the editable -e option creates a link from the location of the package to local python repository folder. In this way you do not need to recompile the package if you make some modifications, useful for coding.

Finally, you can also install the package inside a virtual environment.

Module Members

Manage the input files with classes able to create and modify the input files of QuantumESPRESSO and Yambo

Run calculations in QuantumESPRESSO and Yambo. The QeCalculator manage the execution of all the programs (pw.x,ph.x,…) of the suite.

The YamboCalculator object manage the yambo and ypp executables and also their time-dependent variants

The parsers manage the results of both QuantumESPRESSO and Yambo computations. The parsing of the results of QuantumESPRESSO makes usage of the data-file-schema.xml and is managed by the PwParser:

The parsing of the Yambo results uses both the o-* files and various databases produced by Yambo. The collective results are managed by the YamboParser class:

where the parsing of the various elements are performed by the more specific classes:

Finally, the module ParsersUtils collects functions for the data analysis:

The elements of the module are used by the parsers and can be accessed also by the user to perform various operations

Organize runs and analyze output in a dataset

The Utilities module collects some useful tools like the management of the Dos, the study of the band structure and the generation of gaussian pulses. Moreover the module contains useful tools to ease the computations. The module is organized in several files.

The Models module collects tools to perform analysis based on some (analytical or numerical) modeling of the systems. Actually the module contains GaussianPulse, a tool to deal with Gaussian shaped electromagnetic pulse and TwoLevelSystems.

MPPI notebook section

In this page you find some tutorials and examples that explain the usage of the package.

Indices and tables