Metadata-Version: 2.1
Name: doped
Version: 0.0.3
Summary: Collection of Python modules & functions to perform and process solid-state defect calculations
Home-page: http://github.com/kavanase/doped
Author: Seán Kavanagh
Author-email: sean.kavanagh.19@ucl.ac.uk
Maintainer: Seán Kavanagh
Maintainer-email: sean.kavanagh.19@ucl.ac.uk
License: MIT
Description: # **D**efect **O**riented **P**ython **E**nvironment **D**istribution (DOPED)
        This is a (mid-development) Python package for managing solid-state defect calculations,
        geared toward VASP. Much of it is a modified version of the excellent [PyCDT](https://bitbucket.org/mbkumar/pycdt).  
        See [this link](https://www.sciencedirect.com/science/article/pii/S0010465518300079) for the original PyCDT paper.
        
        Defect formation energy plots are templated from [AIDE](https://github.com/SMTG-UCL/aide) and follow the aesthetics
        philosopy of [sumo](https://smtg-ucl.github.io/sumo/), both developed by the dynamic duo Adam Jackson and Alex Ganose.
        
        This code is still being customised, so in the spirit of efficiency 
        and avoiding redundant work, I've provided an example 
        [Jupyter notebook](dope_Example_Notebook.ipynb)
        of the code functionality and usage, 
        so please look at that. (Better to open in Jupyter, after installing, rather than with GitHub preview).
        
        If I reach a final product at some point 
        (likely integrating things like [CPLAP](https://github.com/jbuckeridge/cplap), 
        [SC-Fermi](https://github.com/jbuckeridge/sc-fermi) etc.),
         I'll make a detailed README then.
        
        
        ## Requirements
        `doped` requires pymatgen (and its dependencies).
        
        ## Installation
        1.  Download the `doped` source code using the command:
        ```bash
          git clone https://github.com/kavanase/doped
        ```
        2.  Navigate to root directory:
        ```bash
          cd doped
        ```
        3.  Install the code, using the command:
        ```bash
          python setup.py install
        ```
        This command tries to obtain the required packages and their dependencies and install them automatically.
        Access to root may be needed if ``virtualenv`` is not used.
        
        4.  (If not set) Set the VASP pseudopotential directory in `$HOME/.pmgrc.yaml` as follows::
        ```bash
          PMG_VASP_PSP_DIR: <Location of vasp pseudopotential top directory>
        ```
        (Necessary to generate `POTCAR` files, auto-determine `INCAR` settings such as `NELECT` for charged defects...)
        
        5.  (If not set) Set the Materials Project API key in `$HOME/.pmgrc.yaml` as follows::
        ```bash
          MAPI_KEY: <Your mapi key obtained from www.materialsproject.org>
        ```
        
        ## Word of Caution
        There is quite possibly a couple of bugs in this code, as it is very much still experimental and in development.
        If you find any, please let me know!
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Information Analysis
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Description-Content-Type: text/markdown
