Metadata-Version: 2.1
Name: asedftk
Version: 0.2.5
Summary: DFTK-based calculator for ASE
Home-page: https://github.com/mfherbst/asedftk
Author: Michael F. Herbst
Author-email: info@michael-herbst.com
License: MIT
Description: # DFTK-based calculator for ASE
        
        | **Documentation**                                       | **Build Status**      |  **Installation**         |
        |:------------------------------------------------------- |:--------------------- |:------------------------- |
        | [![][docs-img]][docs-url] [![][gitter-img]][gitter-url] | [![][ci-img]][ci-url] | [![][pypi-img]][pypi-url] |
        
        [docs-img]: https://img.shields.io/badge/docs-latest-blue.svg
        [docs-url]: https://github.com/mfherbst/asedftk/blob/master/docs/asedftk.md
        
        [gitter-img]: https://badges.gitter.im/DFTK-jl/community.svg
        [gitter-url]: https://gitter.im/DFTK-jl/community
        
        [ci-img]: https://github.com/mfherbst/asedftk/workflows/CI/badge.svg?branch=master&event=push
        [ci-url]: https://github.com/mfherbst/asedftk/actions
        
        [pypi-img]: https://img.shields.io/pypi/v/asedftk
        [pypi-url]: https://pypi.org/project/asedftk
        
        Small wrapper around the
        [**density-functional toolkit (DFTK)**](https://dftk.org)
        to provide a
        [calculator interface](https://wiki.fysik.dtu.dk/ase/ase/calculators/calculators.html)
        compatible with [ASE](https://wiki.fysik.dtu.dk/ase/index.html),
        the atomistic simulation environment.
        
        [DFTK](https://dftk.org) is a small library of Julia algorithms
        for developing plane-wave-based density-functional theory methods.
        Albeit only a good year of development it already has a [sizeable feature set](https://docs.dftk.org/dev/#package-features)
        and a performance on the same order as established packages in the field.
        See [dftk.org](https://dftk.org) and the [DFTK documentation](https://juliamolsim.github.io/DFTK.jl/dev/) for more details.
        
        ## Installation
        See the [asedftk instructions](https://github.com/mfherbst/asedftk/blob/master/docs/asedftk.md).
        
        ## Basic usage
        `asedftk.DFTK` is basically a class wrapping around DFTK and making it an
        [ASE calculator](https://wiki.fysik.dtu.dk/ase/ase/calculators/calculators.html).
        Just use it like any other calculator class. For example:
        ```python
        from asedftk import DFTK
        from ase.build import bulk
        
        atoms = bulk("Si")
        atoms.calc = DFTK()
        print(atoms.get_potential_energy())
        ```
        
        More details can be found in the [asedftk documentation](https://github.com/mfherbst/asedftk/blob/master/docs/asedftk.md).
        
Keywords: density-functional,theory,DFT,computational,chemistry,quantum,materials,science,electronic,structure,ab-initio,pseudopotential,analysis,ASE,DFTK
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Topic :: Scientific/Engineering :: Mathematics
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.6
Description-Content-Type: text/markdown
