Package: yambopy
yambopyCreate automatic workflows for yambo and quantum espresso using python. Work directly with netCDF databases.
Do pre/post-processing, data analysis and plotting for yambo and quantum espresso.Yambo official website:http://www.yambo-code.eu/Yambo wiki:http://www.yambo-code.org/wikiYambo Github page [download yambo & yambopy]:https://github.com/yambo-code/yamboDocumentationThe main usage of yambopy is by importing its modules in the user's own scripts, such as:from yambopy import *
from qepy import *There is also a command line interface feature. Just typeyambopyon terminal to see the options. Typingyambopy [option]will show the related help message.You can find explained tutorials and a partial
documentation on the Yambo wiki page:https://www.yambo-code.eu/wiki/index.php/First_steps_in_YambopyThe tutorials contain examples scripts illustrating how to use some of the features: they are intended to be copied, modified and adapted to other use cases and to your ideas and needs.Additional information about capabilities and usage are available inside the tutorial folder and by reading the docstrings of the various classes. Keep in mind that a basic knowledge of python (numpyandmatplotlibpackages) will greatly help while using yambopy.FeaturesCreate Yambo and Quantum Espresso input files from pythonCollect and manipulate the human-readable output data for analysisAutomatic submissions of calculations (e.g., custom workflows for convergence or multi-executable runs)Access Yambo netCDF databases and Quantum Espresso xml filesAnalyse, interpolate and plot the results in various ways using matplotlibVisualize advanced quantities such as:dielectric function, exciton weights in k and q-space, electron-phonon matrix elements...Aiidaplugin for Yambo-Aiida workflowsTutorialsInstallationMake sure that you have a suitable python environment (crated for example withcondaorvenv).Regular installation of released versionTypepip install yambopyLocal installation from this repository (for latest patches)Clone this repository in your local machine or cluster, enter the directory and typepip install .More informationFollow the installation steps on theYambo wiki.Requirementsyambo (>5.0.0):http://www.yambo-code.org/numpy:http://www.numpy.org/scipy:https://www.scipy.org/matplotlib:http://matplotlib.org/netCDF4:http://unidata.github.io/netcdf4-python/lxml:https://lxml.de/pyyaml:https://pyyaml.org/monty:https://pypi.org/project/monty/Quantum Espresso (optional):http://www.quantum-espresso.org/Troubleshooting, bugs and questionsPlease write a post in the yambopy subsection of theyambo forumCurrent development goalsGeneral review and update of all featuresBrillouin zone paths patchFull support for finite-momentum BSE postprocessingFull documentation & tutorialsIncrease efficiency of I/O for large database sizes and numbersTest suiteMake it easier to add new featuresAuthorsOriginal author:Henrique Pereira Coutada Miranda.Current developers and maintainers:Fulvio Paleari(CNR - Nanoscience institute, Modena)Alejandro Molina Sanchez(University of Valencia)José Castelo (University of Valencia)Active contributors:Claudio AttaccaliteMiki BonacciJorge Cervantes-VillanuevaRiccardo RehoMichele Re FiorentinYou if you want to share your scripts!Past contributors:Matteo ZanfrogniniAlexandre MorletDavide RomaninDaniel MurphyThe code is at an ongoing stage of development, help us by sending bug reports, patches and suggestions!How to contributeIf you want to contribute, we suggest the following steps:Fork this repositoryImplement and test your new feature(s) in the forked repoCreate a pull request in order to include your development in the official codeAcknoledgementsTheAbipylibrary developed for the Abinit code was the original inspiration for Yambopy. In particular, abipy'sSkwInterpolatormodule for band structure interpolations has been directly imported into yambopy.Yambopy logos by Claudia CardosoUniversity of LuxembourgUniversity of ValenciaNanoscience Institute of the Italian National Research CouncilMaX: Materials at the eXascale EU center of excellence