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QECalc
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QECalc is a Python wrapper for Quantum Espresso. Quantum Espresso (QE) 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. QECalc follows the modular design paradigm of Quantum Espresso by wrapping its executables into QETask objects. QECalc offers a library of such QETasks for several QE modules (e.g. pw.x, ph.x etc) and defines several Calcs based on lists of these Tasks. One convenient example is the class Converger in qeutils directory which can be used to converge such properties as "total energy" and "single phonon" with respect to many iterable variables of pw.x config file. Please, read INSTALL file for installation instructions and/or go to the project's documentation at http://docs.danse.us/AbInitio/espresso/qecalc download：http://danse.cacr.caltech.edu/pa ... qecalc-0.3.0.tar.gz |
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2楼2011-07-16 20:14:20
