python 计算化学_comp-chem-py-python计算化学库-Pablo Baudin

最新推荐文章于 2024-06-01 11:23:16 发布

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最新推荐文章于 2024-06-01 11:23:16 发布

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文章标签： python 计算化学

本文链接：https://blog.csdn.net/weixin_32199977/article/details/111988593

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本文介绍了Python计算化学库comp-chem-py的安装和使用方法，包括克隆库、设置环境变量等。还提及了文档改进、测试添加以及依赖管理的计划。

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作者:Pablo Baudin

作者邮箱:pablo.baudin@epfl.ch

首页:https://comp-chem-py.readthedocs.io/en/latest/

文档:None

下载链接

|Documentation Status| |MIT license|

.. |Documentation Status| image:: https://readthedocs.org/projects/compchempy/badge/?version=latest :target: http://compchempy.readthedocs.io/?badge=latest

.. |MIT license| image:: https://img.shields.io/badge/License-MIT-blue.svg :target: LICENSE

Set up and installation

In order to use the library, first clone it::

git clone --recursive https://gitlab.com/pablobaudin/compchempy.git

Then export the PATH in your ~/.bashrc::

COMPCHEMPATH=/path/to/compchempy/root/dir export PATH=${COMPCHEMPATH}/bin:$PATH export PYTHONPATH=${COMPCHEMPATH}/external:$PYTHONPATH export PYTHONPATH=${COMPCHEMPATH}/src:$PYTHONPATH

Documentation

Please take a look at the code documentatio