Metadata-Version: 2.1
Name: enstelco
Version: 0.2
Summary: ENergy-STrain ELastic COnstant calculations made simple!
Home-page: https://github.com/tysours/ENSTELCO
Maintainer: Ty Sours
Maintainer-email: tsours@ucdavis.edu
License: MIT
Project-URL: Source, https://github.com/tysours/ENSTELCO
Project-URL: Tracker, https://github.com/tysours/ENSTELCO/issues
Description: # ENSTELCO
        
        ![Screenshot](design.png)
        
        ### Energy-Strain-Elastic-Constants (ENSTELCO – rebranding desperately needed)
        
        ENSTELCO interfaces with the popular [Atomic Simulation Environment (ASE)](https://wiki.fysik.dtu.dk/ase/index.html)
        to provide a simple and versatile platform for calculating second-order elastic constants
        (and ensuing mechanical properties) of materials. It implements the approaches described in
        [this work](https://doi.org/10.1103/PhysRevB.75.094105):
        
        > J. Zhao, J. M. Winey and Y. M. Gupta, Phys. Rev. B, 2007, 75, 094105.
        
        ### Features
        
        * Automatic detection of input structure lattice type
        * Performs relevant cell deformations depending on lattice symmetry (efficient!)
        * Solves for 2nd-order elastic constants to generate elastic tensors
        * Calculates mechanical properties (bulk, Young's, and shear moduli) using [ELATE](https://progs.coudert.name/elate)
        * Plot energy-strain curves to assess quality of elastic constant fits
        * Compatable with any ASE calculator!
        * Simple CLI for performing deformations, evaluating stress tensor / mechanical properties, and plotting energy-strain behavior
        
        
        ## Installation
        
        1. Clone the repository wherever you'd like on your system.
        
        ```console
        $ cd /wherever/you/want
        $ clone https://github.com/tysours/ENSTELCO.git
        ```
        
        2. Change to the ENSTELCO directory.
        
        ```console
        $ cd ENSTELCO
        ```
        
        3. Install using pip
        
        ```console
        $ pip install .
        ```
        
        And you're done!
        
        ## WARNING
        
        ENSTELCO has not been validated for all lattice types! Please report an issue
        [here](https://github.com/tysours/ENSTELCO/issues) or email me directly
        (tsours@ucdavis.edu) if you find issues.
        
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.6
Description-Content-Type: text/markdown
