Metadata-Version: 2.1
Name: castepxbin
Version: 0.1.0
Summary: A collection of readers for CASTEP binary outputs
Home-page: https://github.com/zhubonan/castepxbin
Author: Bonan Zhu
Author-email: zhubonan@outlook.com
License: MIT License
Description: # castepxbin
        
        ## Overview
        
        A collection of readers for binary output from [CASTEP](www.castep.org).
        At the moment, there is only a reader for `pdos_dos` file available.
        This file contains the weights of the eigenvalues on each projected orbitals,
        which can be used to constructed projected density of states.
        
        The code for reading `pdos_bin` files can be used as an example for implementing readers
        of other files including: 
        
        - `ome_bin`
        - `dome_bin`
        - `cst_esp`
        - `elf`
        
        
        ## Installation
        
        This package can be install using `pip`
        
        ```
        pip install castepxbin
        ```
        
        To install extra dependencies may be needed for testing:
        
        ```
        pip install castepxbin[testing]
        ```
        
        The two main dependencies are `numpy` and `scipy`. 
        The optional `pymatgen` dependency is used for reordering orbitals.
        Please note that the consistency of these labels for f orbitals has not been checked.
        
        ## Acknowledgement
        
        The structure of the binary `pdos_bin` file is inferred from the code snippet
        in the documentation of the open source [OptaDOS](https://github.com/optados-developers/optados) packages.
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Development Status :: 4 - Beta
Description-Content-Type: text/markdown
Provides-Extra: testing
Provides-Extra: pdos-order
