Shao Zhengjiang

VASPy examples contributions are welcomed

3

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

Use C++ MPI interfaces instead of C interfaces.

1

Hi, I tried to change the use of interfaces of MPI from C to C++. It will make the coding style more uniform and helps to remove the dummy arguments...

1. Add MPI_Initialized and MPI_Finalized wrapper functions in MPICommons. 2. Use MPI built-in interfaces to check if the MPI is initialzed or finalized.

Hi, leetma: I think it is better to add -fkeep-inline-function compiler option to generate a callable version of inline functions for debug inline functions with gdb, or it will keep...

> [!IMPORTANT] > The `Update branch` button must only be pressed in very rare occassions. > An outdated branch is never blocking the merge of a PR. > Please reach...