Metadata-Version: 2.1
Name: ntov
Version: 0.5.0
Summary: UNKNOWN
Home-page: UNKNOWN
Author: Wasserman Group
Author-email: gonza445@purdue.edu
License: BSD-3-Clause
Description: 
        <p align="center">
        <br>
        <img src="https://github.com/wasserman-group/n2v/blob/main/media/logo_png.png" alt="n2v" height=300> <br><br>
        <a href="https://github.com/wasserman-group/n2v/actions"> <img src="https://github.com/wasserman-group/n2v/actions/workflows/CI.yaml/badge.svg" /></a>
        <a href="https://lgtm.com/projects/g/wasserman-group/n2v/?mode=list"><img src="https://img.shields.io/lgtm/grade/python/github/wasserman-group/n2v"></a>
        <a href="https://codecov.io/gh/wasserman-group/n2v"> <img src="https://codecov.io/gh/wasserman-group/n2v/branch/main/graph/badge.svg?token=4B8r0cQ2Wk" /></a>
        <a href="https://github.com/wasserman-group/n2v/blob/main/LICENSE"><img src="https://img.shields.io/github/license/wasserman-group/n2v?color=blue" /></a>
        <br>
        </p>
        
          
        ### Tutorials:
        - Learn how to use `n2v` with these [examples](https://github.com/wasserman-group/n2v_examples) 
        <!-- - or try it without installing: [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/wasserman-group/n2v_examples/HEAD) -->
        
        #### Installation. Additional Dependencies: 
        - Psi4 or PySCF must be installed. 
        ```
        conda install -c psi4 psi4
        ```
        ```
        pip install pyscf
        ```
        - If using pyscf, please install gbasis. 
        ```
        git clone https://github.com/theochem/gbasis.git
        cd gbasis
        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:
        ```
        wget http://www.tddft.org/programs/libxc/down.php?file=5.1.7/libxc-5.1.7.tar.gz -O - | tar -xz # Download and extract libxc. May not be the most updated version
        cd libxc-5.1.7 # Move into libxc directory. 
        python setup.py install # Install pylibxc
        ```
        ### Installation: 
        ```
        git clone --branch Engine https://github.com/wasserman-group/n2v.git
        cd n2v
        pip install .
        ```
        
        ### Additional Information: 
        - We recommend the use of a conda environment (Python 3.7 or higher).
        - If installing in Windows, we recommend the use of [WSL](https://docs.microsoft.com/en-us/windows/wsl/install-win10).
        - If any unexpected error occurs, please contact Victor H. Chavez or Yuming Shi at gonza445@purdue.edu or shi449@purdue.edu respectively. 
        
        ### 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
