VASPy
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PytLab
Manipulating VASP files with Python.
Any usage examples of vaspy in jupyter notebook are welcomed 🙂 I've commit an force information example to VASPy/examples/, see https://github.com/PytLab/VASPy/blob/master/examples/force_info.ipynb 欢迎使用VASPy的小伙伴以jupyternotebook的形式向VASPy添加使用例子。我已经上传了一个获取OUTCAR力信息的例子，详见https://github.com/PytLab/VASPy/blob/master/examples/force_info.ipynb
Hi, I am facing issues with reading the ELFCAR file with VASPy. Do you think if its a python issue or something else? 
…atible with previous usage, and make INCAR writing simple and extendable with VASP INCAR Parameters DataBase (vasp_para_db.py).
hi Thanks for writing such a useful script. I am more interested in atom trajectories or 2D/3D probability distribution from VASP files (such as XDATCAR). Can you please help me...
It is easy to do a contour_3d plot of an ELFCAR plot for orthogonal cell. But for the hexagonal cell, it will be wrongly reshaped to orthogonal cell. Now, for...
这两个库已经停止更新，对于最新的cannopy环境中自带的python3.5没有可用的PySide、PyQt4库
python2.7中类的继承语法有所改变，可能因此导致了大量类似‘ValueError: XDATCAR not exist. ’的错误。 现在canopy环境已更新为内置python2.7，希望可以更新您的vaspy，非常感谢。
I get the following error ``` Traceback (most recent call last): File "test.py", line 9, in a = ChgCar() File "/home/gallo/software/VASPy/vaspy/electro.py", line 549, in __init__ ElfCar.__init__(self, filename) File "/home/gallo/software/VASPy/vaspy/electro.py", line...
Hi there, I got stuck in the installation through canopy. The canopy env is all set, while **weiweis@cori07:~/vaspy-0.8.6> canopy-pip install vaspy -bash: /global/homes/w/weiweis/Canopy/appdata/canopy-2.1.6.3665.rh6-x86_64/bin/pip: /home/vagrant/workspace/Canopy-Installers/ARCH/64bit/LABEL/rh6/build_scripts/: bad interpreter: No such file or...
您好开发者， 非常感谢您能开发这款方便的工具，有一个疑问就是如何快速分别地计算带有自旋极化的态密度积分数值（如下图，分别计算up和down的积分），并且计算出他们的d-band center，另外如何进行一个选定区域的积分态密度计算（如-1～0eV区域）。 是否需要重新编写脚本呢，还是可以在vaspy自带功能框架下实现？谢谢！！
