Metadata-Version: 2.1
Name: moly
Version: 0.2.1
Summary: UNKNOWN
Home-page: UNKNOWN
Author: VH Chavez
Author-email: gonza445@purdue.edu
License: BSD-3-Clause
Description: <p align="center">
        <br>
        <img src="media/title.png" alt="moly" height=300> <br><br>
        Molecular visualization in Jupyter (Package under development!).<br><br>
        <a href="https://github.com/vhchavez/moly/actions?query=workflow%3ACI"><img src="https://github.com/vhchavez/moly/workflows/CI/badge.svg?branch=master" /></a>      
        <a href="https://lgtm.com/projects/g/VHchavez/moly/context:python"><img src="https://img.shields.io/lgtm/grade/python/g/VHchavez/moly.svg?logo=lgtm&logoWidth=18" /></a>  
        <a href="https://opensource.org/licenses/BSD-3-Clause"><img src="https://img.shields.io/badge/License-BSD%203--Clause-blue.svg" /></a>
        <br>
        </p>
        
        ---
        
        <br>
        
        
        Try it now: 
        <a href="https://mybinder.org/v2/gh/vhchavez/molyexamples/master?filepath=basic_examples%2FBasic_Example.ipynb" target="_blank">
        <img src="https://img.shields.io/badge/launch-binder-579aca.svg?logo=data:image/png;base64,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">
        </a>
        
        
        ### Features:  
        Geometry  
        Volumes from Cube Files    
        
        ### Supports:
        xyz files  
        Psi4 geometries  
        QCElemental molecules  
        
        
        
        
        ### Installation 
        * git:
            ```
            git clone https://github.com/VHchavez/moly.git
            cd moly
            pip install .
             ```
        * pip:
            ```
            pip install moly
             ```
        * conda:
            ```
            coming soon!
            ```
              
        <br>
        
         
        * ### Basic Geometry
        *Define a figure and add molecules to it.*
         
         ```
         import moly
         fig = moly.Figure()
         molecule = moly.Molecule.from_file("caffeine.xyz")
         fig.add_molecule("caffeine", molecule)
         fig.show()
         ```
         
        <br>
          
        * ### Basic Layering
        *Geometries can be brought from different sources and be thrown in the same figure*
         ```
        #Molecules from QCArchive
        
        import qcportal as ptl
        client = ptl.FractalClient()
        
        #Get molecule from QCArchive
        ds = client.get_collection("ReactionDataset", "S22")
        dimers = ds.get_molecules()
        ammonia_dimer = dimers.loc['Ammonia Dimer', 'molecule'][0]
        
        #Different surfaces are available. 
        #Resolution can be increased if saving figure is desired. 
        fig = moly.Figure(figsize=(800,800), surface="shiny")
        fig.add_molecule("dimer", ammonia_dimer)
        fig.add_molecule("bucky ball", moly.Molecue.from_file("bucky.xyz"))
        fig.show()
         ```
        
         
        
        #### Copyright
        Copyright (c) 2020, VH Chavez
        
        
        ##### Acknowledgements
        Project based on the 
        [Computational Molecular Science Python Cookiecutter](https://github.com/molssi/cookiecutter-cms) version 1.1.  
        Victor H. Chavez was supported by a fellowship from The Molecular Sciences Software Institute under NSF grant OAC-1547580.  
        
        
Platform: UNKNOWN
Description-Content-Type: text/markdown
