panedr 0.5.2

示例

importpanedr# Read the EDR filepath='ener.edr'df=panedr.edr_to_df(path)# The `verbose` optional parameter can be set to True to display the# progress on stderrdf=panedr.edr_to_df(path,verbose=True)# Get the average pressure after the first 10 nspressure_avg=df[u'Pressure'][df[u'Time']>10000].mean()

安装

pip install panedr

测试

panedr存储库包含一系列测试。如果您下载或 从存储库中克隆了代码，您可以运行测试。为此， 安装pytest，并在 panedr源代码，运行：

pytest -v tests

许可证

panedr在python中翻译gromacs源代码的一部分。 因此，panedr分布在同一个gnu小将下 作为gromacs的公共许可版本2.1。

Panedr — a library to manipulate Gromacs EDR file in python

Copyright (C) 2016 Jonathan Barnoud

This library is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version.

This library is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details.

You should have received a copy of the GNU Lesser General Public License along with this library; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA