| 查看: 1069 | 回复: 1 | |||
| 【奖励】 本帖被评价1次，作者cavediger增加金币 0.8 个 | |||
| 本帖产生 1 个 1ST强帖 ，点击这里进行查看 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[资源]
QECalc
|
|||
|
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 |
回复此楼» 收录本帖的淘帖专辑推荐
 科研技巧 |
» 猜你喜欢
大佬帮着分析今年的评审意见？该课题连续申请了三年了，明年要不要换个方向。
已经有11人回复
-
两块石头
已经有10人回复
-
广西大学-广州大学招聘博士后 欢迎广大优秀人才！！！
已经有8人回复
-
科研人应该花精力去思考如何解决问题，而不是去凝练问题
已经有19人回复
-
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急
已经有9人回复
-
售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急
已经有15人回复
-
面上没中，邀请各位路过的虫友分析一下分数
已经有13人回复
-
初秋的晨风
已经有6人回复
-
学科评审组评审是指会评吗？
已经有9人回复
-
Ei源刊怎么投
已经有4人回复