Metadata-Version: 2.1
Name: asedftk
Version: 0.1.0
Summary: DFTK-based calculator for ASE
Home-page: https://github.com/mfherbst/ase-dftk
Author: Michael F. Herbst
Author-email: info@michael-herbst.com
License: MIT
Description: # DFTK-based calculator for ASE
        [![Documentation](https://img.shields.io/badge/doc-latest-blue.svg)](https://github.com/mfherbst/asedftk/blob/master/docs/asedftk.md)
        [![pypi](https://img.shields.io/pypi/v/asedftk)](https://pypi.org/project/asedftk)
        [![gitter](https://badges.gitter.im/DFTK-jl/community.svg)](https://gitter.im/DFTK-jl/community)
        [![license](https://img.shields.io/github/license/mfherbst/asedftk.svg?maxAge=2592000)](https://github.com/mfherbst/asedftk/blob/master/LICENSE)
        [![Build Status](https://api.travis-ci.com/mfherbst/asedftk.svg?branch=master)](https://travis-ci.com/mfherbst/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 is a small library of Julia algorithms
        for experimentation with plane-wave-based
        density-functional theory (PWDFT) methods.
        While this code is not yet fully optimised and fine-tuned,
        performance is on the same order of magnitude as established packages
        in the field. See [dftk.org](https://dftk.org) for more details.
        
        ## Installation
        1. Install Julia e.g. by [downloading the binary](https://julialang.org/downloads).
           The use of at least **Julia 1.4** is required.
           It is highly recommended you do this *before* installing asedftk.
        2. Install asedftk from [PyPi](https://pypi.org/project/asedftk):
           ```
           pip install asedftk
           ```
           This automatically installs the [PyJulia](https://pypi.org/project/julia/) package,
           which allows Julia and Python codes to interoperate with each other.
        3. Install the Julia dependencies of asedftk:
           ```
           python3 -c "import asedftk; asedftk.install()"
           ```
        4. That's it, you're all set. But **please note**:
           Due to [some limitations](https://pyjulia.readthedocs.io/en/stable/troubleshooting.html#your-python-interpreter-is-statically-linked-to-libpython)
           in some Linux distros like Debian or Ubuntu
           you might need to run your Python scripts
           with the `python-jl` wrapper if you want to use asedftk in them.
           I.e. if you have written a calculation script `script.py` you
           might need to start it as `python-jl script.py`
           in order to be able to use asedftk.
        
        ## 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
