# qecalc

**Repository Path**: mirrors_svn2github/qecalc

## Basic Information

- **Project Name**: qecalc
- **Description**: This is a clone of an SVN repository at svn://danse.us/AbInitio/espresso/qecalc. It had been cloned by http://svn2github.com/ , but the service was since closed. Please read a closing note on my blog post: http://piotr.gabryjeluk.pl/blog:closing-svn2github . If you want to continue synchronizing this repo, look at https://github.com/gabrys/svn2github 
- **Primary Language**: Unknown
- **License**: Not specified
- **Default Branch**: master
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2020-09-26
- **Last Updated**: 2026-02-08

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

Quantum Espresso  is widely used GNU distributed open source ab initio package
for plane wave Density Functional Theory (DFT) and molecular dynamics calculations.
Often users need to go beyond basic capabilities of an ab initio program and
use its outputs for more advanced tasks. Some examples:

  * Convergence studies of a property of interest with respect to ranging
    values of different input parameters
  * Various optimization and minimization problems
  * Plotting and data processing

QECalc is a set of Quantum Espresso launchers and input/ouput parsers 
organized  under a single API.
Its primary goal is to use its classes to streamline user's work flow,
offer new functionality and provide the machinery  to build new  features using
numpy, scipy, and matplotlib.

Please, read INSTALL file for installation instruction and/ or go to the project's
documentation at http://docs.danse.us/AbInitio/espresso/qecalc

You may also check for new QECalc version at

    http://pypi.python.org/pypi/qecalc

CONTACTS

For more information on the QECalc please visit the project web-page:

    http://docs.danse.us/AbInitio/espresso/qecalc

or email Nikolay Markovskiy at

     markovsk at caltech dot edu

For more information on DANSE please visit the project web-page:

    http://danse.us