Metadata-Version: 2.1
Name: ntov
Version: 0.3.0
Summary: UNKNOWN
Home-page: UNKNOWN
Author: Wasserman Group
Author-email: gonza445@purdue.edu
License: BSD-3-Clause
Description: n(r) to v(r)
        ==============================
        "Density-to-potential" inversion Suite. 
        
        [//]: # (Badges)
        [![GitHub Actions Build Status](https://github.com/wasserman-group/n2v/actions/workflows/CI.yaml/badge.svg)](https://github.com/wasserman-group/n2v/actions)
        [![LGTM Grade](https://img.shields.io/lgtm/grade/python/github/wasserman-group/n2v)](https://lgtm.com/projects/g/wasserman-group/n2v/?mode=list)
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        [![licence](https://img.shields.io/github/license/wasserman-group/n2v?color=blue)](https://github.com/wasserman-group/n2v/blob/main/LICENSE)
        
        
        ### Getting started: 
        - Use a Python environment (<3.7).
        - Clone and install from this repository.
        - If installing in Windows, we recommend the use of [WSL](https://docs.microsoft.com/en-us/windows/wsl/install-win10).
        
        ```
        git clone https://github.com/wasserman-group/n2v.git
        cd n2v
        pip install . 
        ```
        - Libxc and pylibxc must be installed as well. 
        ```
        conda install -c conda-forge libxc
        ```
        - To communicate libxc with your python site-packages folder (using bash):
        ```
        wget http://www.tddft.org/programs/libxc/down.php?file=5.0.0/libxc-5.0.0.tar.gz
        tar -xf libxc-5.0.0.tar.gz
        cd libxc-5.0.0
        python setup.py install
        ```
        
        - If any unexpected error occurs, please contact us at: gonza445@purdue.edu 
        
        ### Tutorials:
        Learn how to use n2v with these [examples](https://github.com/wasserman-group/n2v_examples).  
        Or try it [without installing](https://jupyter.org/binder)
          
        ### Copyright
        Copyright (c) 2021, Wasserman Group  
        
        #### Acknowledgements
        *Victor H. Chavez* was supported by a fellowship from The Molecular Sciences Software Institute under NSF grant OAC-1547580.  
        Project based on the [MolSSI Cookiecutter](https://github.com/molssi/cookiecutter-cms).  
Platform: UNKNOWN
Description-Content-Type: text/markdown
