Metadata-Version: 2.1
Name: atomate2
Version: 0.0.3
Summary: atomate2 is a library of materials science workflows
Home-page: https://github.com/hackingmaterials/atomate2
Author: Alex Ganose
Author-email: alexganose@gmail.com
License: modified BSD
Description: # atomate2
        
        <a href="https://github.com/materialsproject/atomate2/actions?query=workflow%3Atesting"><img alt="code coverage" src="https://img.shields.io/github/workflow/status/materialsproject/atomate2/testing?label=tests"></a>
        <a href="https://codecov.io/gh/materialsproject/atomate2/"><img alt="code coverage" src="https://img.shields.io/codecov/c/gh/materialsproject/atomate2"></a>
        <a href="https://pypi.org/project/atomate2"><img alt="pypi version" src="https://img.shields.io/pypi/v/atomate2?color=blue"></a>
        <img alt="supported python versions" src="https://img.shields.io/pypi/pyversions/atomate2">
        
        **👉 [Full Documentation][docs] 👈**
        
        Atomate2 is a free, open-source software for performing complex materials science
        workflows using simple Python functions. Features of atomate2 include
        
        - It is built on open-source libraries: [pymatgen], [custodian], [jobflow], and
          [FireWorks].
        - A library of "standard" workflows to compute a wide variety of desired materials
          properties.
        - The ability scale from a single material, to 100 materials, or 100,000 materials.
        - Easy routes to modifying and chaining workflows together.
        - It can build large databases of output properties that you can query, analyze, and
          share in a systematic way.
        - It automatically keeps meticulous records of jobs, their directories, runtime
          parameters, and more.
        
        **Note**: Atomate2 is primarily built to work with the [VASP] electronic structure
        software, but we are actively working on adding more codes.
        
        ## Workflows
        
        Some of the workflows available in atomate2 are:
        
        - electronic band structures
        - electronic transport using [AMSET]
        - full elastic tensor
        - dielectric tensor
        
        It is easy to customise and compose any of the above workflows.
        
        ## Quick start
        
        Workflows in atomate2 written using the [jobflow] library. Workflows are generated using
        `Maker` objects, that have a consistent API for modifying input settings and chaining
        workflows together.  Below, we demonstrate how to run a band structure workflow
        (see the [documentation][RelaxBandStructure] for more details). In total, 4 VASP
        calculations will be performed:
        
        1. A structural optimisation.
        2. A self-consistent static calculation on the relaxed geometry.
        3. A non-self-consistent calculation on a uniform k-point mesh (for the density of
           states).
        4. A non-self-consistent calculation on a high symmetry k-point path (for the line mode
           band structure).
        
        ```python
        from atomate2.vasp.flows.core import RelaxBandStructureMaker
        from jobflow import run_locally
        from pymatgen.core import Structure
        
        # construct a rock salt MgO structure
        mgo_structure = Structure(
            lattice=[[0, 2.13, 2.13], [2.13, 0, 2.13], [2.13, 2.13, 0]],
            species=["Mg", "O"],
            coords=[[0, 0, 0], [0.5, 0.5, 0.5]],
        )
        
        # make a band structure flow to optimise the structure and obtain the band structure
        bandstructure_flow = RelaxBandStructureMaker().make(mgo_structure)
        
        # run the job
        run_locally(bandstructure_flow, create_folders=True)
        ```
        
        In this example, we run execute the workflow immediately. In many cases, you might want
        to perform calculations on several materials simulatenously. To achieve this, all
        atomate2 workflows can be run using the [FireWorks] software. See the
        [documentation][atomate2_fireworks] for more details.
        
        ## Installation
        
        Atomate2 is a Python 3.7+ library and can be installed using pip. Full installation
        and configuration instructions are provided in the [installation tutorial][installation].
        
        ## Tutorials
        
        The documentation includes comprehensive tutorials and reference information to get you
        started:
        
        - [Introduction to running workflows][running-workflows]
        - [Using atomate2 with FireWorks][atomate2_fireworks]
        - [List of VASP workflows][vasp_workflows]
        
        ## Need help?
        
        Ask questions about atomate2 on the [atomate2 support forum][help-forum].
        If you've found an issue with atomate2, please submit a bug report on [GitHub Issues][issues].
        
        ## What’s new?
        
        Track changes to atomate2 through the [changelog][changelog].
        
        ## Contributing
        
        We greatly appreciate any contributions in the form of a pull request.
        Additional information on contributing to atomate2 can be found [here][contributing].
        We maintain a list of all contributors [here][contributors].
        
        ## License
        
        Atomate2 is released under a modified BSD license; the full text can be found [here][license].
        
        ## Acknowledgements
        
        Atomate2 was designed and developed by Alex Ganose.
        
        [maggma]: https://materialsproject.github.io/maggma/
        [pymatgen]: https://pymatgen.org
        [fireworks]: https://materialsproject.github.io/fireworks/
        [jobflow]: https://materialsproject.github.io/jobflow/
        [custodian]: https://materialsproject.github.io/custodian/
        [VASP]: https://www.vasp.at
        [AMSET]: https://hackingmaterials.lbl.gov/amset/
        [help-forum]: https://matsci.org/c/atomate
        [issues]: https://github.com/materialsproject/atomate2/issues
        [changelog]: https://materialsproject.github.io/atomate2/user/changelog.html
        [installation]: https://materialsproject.github.io/atomate2/user/install.html
        [contributing]: https://materialsproject.github.io/atomate2/user/contributing.html
        [contributors]: https://materialsproject.github.io/atomate2/user/contributors.html
        [license]: https://raw.githubusercontent.com/materialsproject/atomate2/main/LICENSE
        [running-workflows]: https://materialsproject.github.io/atomate2/user/running-workflows.html
        [atomate2_fireworks]: https://materialsproject.github.io/atomate2/user/fireworks.html
        [vasp_workflows]: https://materialsproject.github.io/atomate2/user/codes/vasp.html
        [RelaxBandStructure]: https://materialsproject.github.io/atomate2/user/codes/vasp.html#relax-and-band-structure
        [docs]: https://materialsproject.github.io/atomate2/
        
Keywords: high-throughput automated workflow dft vasp
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: System Administrators
Classifier: Intended Audience :: Information Technology
Classifier: Operating System :: OS Independent
Classifier: Topic :: Other/Nonlisted Topic
Classifier: Topic :: Scientific/Engineering
Requires-Python: >=3.7
Description-Content-Type: text/markdown
Provides-Extra: amset
Provides-Extra: docs
Provides-Extra: tests
Provides-Extra: dev
Provides-Extra: phonons
