Metadata-Version: 2.1
Name: aiida-fleur
Version: 1.1.4
Summary: Python FLEUR simulation package containing an AiiDA Plugin for running the FLEUR-code and its input generator. Plus some workflows and utility
Home-page: https://github.com/JuDFTteam/aiida-fleur
Author: JuDFTteam
Author-email: j.broeder@fz-juelich.de
License: MIT License, see LICENSE.txt file.
Description: # FLEUR with AiiDA
        
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        This software contains a plugin that enables the usage of the all-electron
        DFT [FLEUR code](http://www.flapw.de) with the [AiiDA framework](http://www.aiida.net).
        
        Developed at [Forschungszentrum Jülich GmbH](http://www.fz-juelich.de/pgi/pgi-1/DE/Home/home_node.html)
        
        ## Compatibility matrix
        
        | FLEUR Plugin | AiiDA CORE | Python | FLEUR |
        |-|-|-|-|
        | `v1.0.0 < v2.0.0` | <img class="svg-badge" title="Compatible with aiida-core >=1.3.0,<2.0.0" src="https://img.shields.io/badge/AiiDA->=1.3.0,<2.0.0-007ec6.svg?logo=data%3Aimage%2Fpng%3Bbase64%2CiVBORw0KGgoAAAANSUhEUgAAACMAAAAhCAYAAABTERJSAAAABHNCSVQICAgIfAhkiAAAAAlwSFlzAAAFhgAABYYBG6Yz4AAAABl0RVh0U29mdHdhcmUAd3d3Lmlua3NjYXBlLm9yZ5vuPBoAAAUbSURBVFiFzZhrbFRVEMd%2Fc%2B5uu6UUbIFC%2FUAUVEQCLbQJBIiBDyiImJiIhmohYNCkqJAQxASLF8tDgYRHBLXRhIcKNtFEhVDgAxBJqgmVh4JEKg3EIn2QYqBlt917xg%2BFss%2ByaDHOtzsz5z%2B%2FuZl7ztmF%2F5HJvxVQN6cPYX8%2FPLnOmsvNAvqfwuib%2FbNIk9cQeQnLcKRL5xLIV%2Fic9eJeunjPYbRs4FjQSpTB3aS1IpRKeeOOewajy%2FKKEO8Q0DuVdKy8IqsbPulxGHUfCBBu%2BwUYGuFuBTK7wQnht6PEbf4tlRomVRjCbXNjQEB0AyrFQOL5ENIJm7dTLZE6DPJCnEtFZVXDLny%2B4Sjv0PmmYu1ZdUek9RiMgoDmJ8V0L7XJqsZ3UW8YsBOwEeHeeFce7jEYXBy0m9m4BbXqSj2%2Bxnkg26MCVrN6DEZcwggtd8pTFx%2Fh3B9B50YLaFOPwXQKUt0tBLegtSomfBlfY13PwijbEnhztGzgJsK5h9W9qeWwBqjvyhB2iBs1Qz0AU974DciRGO8CVN8AJhAeMAdA3KbrKEtvxhsI%2B9emWiJlGBEU680Cfk%2BSsVqXZvcFYGXjF8ABVJ%2BTNfVXehyms1zzn1gmIOxLEB6E31%2FWBe5rnCarmo7elf7dJEeaLh80GasliI5F6Q9cAz1GY1OJVNDxTzQTw7iY%2FHEZRQY7xqJ9RU2LFe%2FYqakdP911ha0XhjjiTVAkDwgatWfCGeYocx8M3glG8g8EXhSrLrHnEFJ5Ymow%2FkhIYv6ttYUW1iFmEqqxdVoUs9FmsDYSqmtmJh3Cl1%2BVtl2s7owDUdocR5bceiyoSivGTT5vzpbzL1uoBpmcAAQgW7ArnKD9ng9rc%2BNgrobSNwpSkkhcRN%2BvmXLjIsDovYHHEfmsYFygPAnIDEQrQPzJYCOaLHLUfIt7Oq0LJn9fxkSgNCb1qEIQ5UKgT%2Fs6gJmVOOroJhQBXVqw118QtWLdyUxEP45sUpSzqP7RDdFYMyB9UReMiF1MzPwoUqHt8hjGFFeP5wZAbZ%2F0%2BcAtAAcji6LeSq%2FMYiAvSsdw3GtrfVSVFUBbIhwRWYR7yOcr%2FBi%2FB1MSJZ16JlgH1AGM3EO2QnmMyrSbTSiACgFBv4yCUapZkt9qwWVL7aeOyHvArJjm8%2Fz9BhdI4XcZgz2%2FvRALosjsk1ODOyMcJn9%2FYI6IrkS5vxMGdUwou2YKfyVqJpn5t9aNs3gbQMbdbkxnGdsr4bTHm2AxWo9yNZK4PXR3uzhAh%2BM0AZejnCrGdy0UvJxl0oMKgWSLR%2B1LH2aE9ViejiFs%2BXn6bTjng3MlIhJ1I1TkuLdg6OcAbD7Xx%2Bc3y9TrWAiSHqVkbZ2v9ilCo6s4AjwZCzFyD9mOL305nV9aonvsQeT2L0gVk4OwOJqXXVRW7naaxswDKVdlYLyMXAnntteYmws2xcVVZzq%2BtHPAooQggmJkc6TLSusOiL4RKgwzzYU1iFQgiUBA1H7E8yPau%2BZl9P7AblVNebtHqTgxLfRqrNvZWjsHZFuqMqKcDWdlFjF7UGvX8Jn24DyEAykJwNcdg0OvJ4p5pQ9tV6SMlP4A0PNh8aYze1ArROyUNTNouy8tNF3Rt0CSXb6bRFl4%2FIfQzNMjaE9WwpYOWQnOdEF%2BTdJNO0iFh7%2BI0kfORzQZb6P2kymS9oTxzBiM9rUqLWr1WE5G6ODhycQd%2FUnNVeMbcH68hYkGycNoUNWc8fxaxfwhDbHpfwM5oeTY7rUX8QAAAABJRU5ErkJggg%3D%3D"> |  [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-fleur.svg)](https://pypi.org/project/aiida-fleur.svg) | MaXR1 < MaXR5 (v0.29)|
        | `< v0.6.3` | <img class="svg-badge" title="Compatible with aiida-core >=0.12,<1.0.0" src="https://img.shields.io/badge/AiiDA->=0.12,<1.0.0-007ec6.svg?logo=data%3Aimage%2Fpng%3Bbase64%2CiVBORw0KGgoAAAANSUhEUgAAACMAAAAhCAYAAABTERJSAAAABHNCSVQICAgIfAhkiAAAAAlwSFlzAAAFhgAABYYBG6Yz4AAAABl0RVh0U29mdHdhcmUAd3d3Lmlua3NjYXBlLm9yZ5vuPBoAAAUbSURBVFiFzZhrbFRVEMd%2Fc%2B5uu6UUbIFC%2FUAUVEQCLbQJBIiBDyiImJiIhmohYNCkqJAQxASLF8tDgYRHBLXRhIcKNtFEhVDgAxBJqgmVh4JEKg3EIn2QYqBlt917xg%2BFss%2ByaDHOtzsz5z%2B%2FuZl7ztmF%2F5HJvxVQN6cPYX8%2FPLnOmsvNAvqfwuib%2FbNIk9cQeQnLcKRL5xLIV%2Fic9eJeunjPYbRs4FjQSpTB3aS1IpRKeeOOewajy%2FKKEO8Q0DuVdKy8IqsbPulxGHUfCBBu%2BwUYGuFuBTK7wQnht6PEbf4tlRomVRjCbXNjQEB0AyrFQOL5ENIJm7dTLZE6DPJCnEtFZVXDLny%2B4Sjv0PmmYu1ZdUek9RiMgoDmJ8V0L7XJqsZ3UW8YsBOwEeHeeFce7jEYXBy0m9m4BbXqSj2%2Bxnkg26MCVrN6DEZcwggtd8pTFx%2Fh3B9B50YLaFOPwXQKUt0tBLegtSomfBlfY13PwijbEnhztGzgJsK5h9W9qeWwBqjvyhB2iBs1Qz0AU974DciRGO8CVN8AJhAeMAdA3KbrKEtvxhsI%2B9emWiJlGBEU680Cfk%2BSsVqXZvcFYGXjF8ABVJ%2BTNfVXehyms1zzn1gmIOxLEB6E31%2FWBe5rnCarmo7elf7dJEeaLh80GasliI5F6Q9cAz1GY1OJVNDxTzQTw7iY%2FHEZRQY7xqJ9RU2LFe%2FYqakdP911ha0XhjjiTVAkDwgatWfCGeYocx8M3glG8g8EXhSrLrHnEFJ5Ymow%2FkhIYv6ttYUW1iFmEqqxdVoUs9FmsDYSqmtmJh3Cl1%2BVtl2s7owDUdocR5bceiyoSivGTT5vzpbzL1uoBpmcAAQgW7ArnKD9ng9rc%2BNgrobSNwpSkkhcRN%2BvmXLjIsDovYHHEfmsYFygPAnIDEQrQPzJYCOaLHLUfIt7Oq0LJn9fxkSgNCb1qEIQ5UKgT%2Fs6gJmVOOroJhQBXVqw118QtWLdyUxEP45sUpSzqP7RDdFYMyB9UReMiF1MzPwoUqHt8hjGFFeP5wZAbZ%2F0%2BcAtAAcji6LeSq%2FMYiAvSsdw3GtrfVSVFUBbIhwRWYR7yOcr%2FBi%2FB1MSJZ16JlgH1AGM3EO2QnmMyrSbTSiACgFBv4yCUapZkt9qwWVL7aeOyHvArJjm8%2Fz9BhdI4XcZgz2%2FvRALosjsk1ODOyMcJn9%2FYI6IrkS5vxMGdUwou2YKfyVqJpn5t9aNs3gbQMbdbkxnGdsr4bTHm2AxWo9yNZK4PXR3uzhAh%2BM0AZejnCrGdy0UvJxl0oMKgWSLR%2B1LH2aE9ViejiFs%2BXn6bTjng3MlIhJ1I1TkuLdg6OcAbD7Xx%2Bc3y9TrWAiSHqVkbZ2v9ilCo6s4AjwZCzFyD9mOL305nV9aonvsQeT2L0gVk4OwOJqXXVRW7naaxswDKVdlYLyMXAnntteYmws2xcVVZzq%2BtHPAooQggmJkc6TLSusOiL4RKgwzzYU1iFQgiUBA1H7E8yPau%2BZl9P7AblVNebtHqTgxLfRqrNvZWjsHZFuqMqKcDWdlFjF7UGvX8Jn24DyEAykJwNcdg0OvJ4p5pQ9tV6SMlP4A0PNh8aYze1ArROyUNTNouy8tNF3Rt0CSXb6bRFl4%2FIfQzNMjaE9WwpYOWQnOdEF%2BTdJNO0iFh7%2BI0kfORzQZb6P2kymS9oTxzBiM9rUqLWr1WE5G6ODhycQd%2FUnNVeMbcH68hYkGycNoUNWc8fxaxfwhDbHpfwM5oeTY7rUX8QAAAABJRU5ErkJggg%3D%3D"> |  [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-fleur/0.6.svg)](https://pypi.python.org/pypi/aiida-fleur/0.6.3/) | MaXR1 < MaXR3 (v0.28)|
        
        ### Documentation
        
        Hosted at http://aiida-fleur.readthedocs.io/en/develop/index.html.
        For other information see the AiiDA-core docs or http://www.flapw.de.
        
        ### License:
        
        MIT license.
        See the license file.
        
        ### How to cite:
        If you use this package please consider citing:
        ```
        J. Broeder, D. Wortmann, and S. Blügel,
        Using the AiiDA-FLEUR package for all-electron ab initio electronic structure
        data generation and processing in materials science,
        In Extreme Data Workshop 2018 Proceedings, 2019, vol 40, p 43-48
        ```
        
        
        ### Comments/Disclaimer:
        
        The plug-in and the workflows will only work with a Fleur version using xml files as I/O, i.e >v0.27.
        
        
        ### Contents
        
        1. [Introduction](#Introduction)
        2. [Installation Instructions](#Installation)
        3. [Code Dependencies](#Dependencies)
        4. [Further Information](#FurtherInfo)
        
        ## Introduction <a name="Introduction"></a>
        
        This is a python package (AiiDA plugin, workflows and utility)
        allowing to use the FLEUR-code in the AiiDA Framework.
        The FLEUR-code is an all-electron DFT code using the FLAPW method,
        that is widely applied in the material science and physics community.
        
        ### The plugin :
        
        The Fleur plugin consists of:
        
            1. A data-structure representing input files and called FleurinpData.
            2. inpgen calculation
            3. FLEUR calculation
            4. Workchains
            5. utility
        
        ### Workchains in this package:
        
        workflow entry point name | Description
        --------------|------------
        fleur.scf | SCF-cycle of Fleur. Converge the charge density and the Total energy with multiple FLEUR runs
        fleur.eos | Calculate and Equation of States with FLEUR (currently cubic systems only)
        fleur.dos | Calculate a Density of States (DOS) with FLEUR
        fleur.band | Calculate a Band structure with FLEUR
        fleur.relax | Relaxation of the atomic positions of a crystal structure with FLEUR
        fleur.init_cls | Calculate initial corelevel shifts and formation energies with FLEUR
        fleur.corehole | Workflow for corehole calculations, calculation of Binding energies with FLEUR
        fleur.dmi | Calculates Dzyaloshinskii–Moriya Interaction energy dispersion of a spin spiral
        fleur.ssdisp | Calculates exchange interaction energy dispersion of a spin spiral
        fleur.mae | Calculates Magnetic Anisotropy Energy
        
        See the AiiDA documentation for general info about the AiiDA workflow system or how to write workflows.
        
        
        ### Utility/tools:
        
        filename | Description
        ---------|------------
        Structure_util.py | Constains some methods to handle AiiDA structures (some of them might now be methods of the AiiDA structureData, if so use them from there!)
        merge_parameter.py | Methods to handle parameterData nodes, i.e merge them. Which is very useful for all-electron codes, because instead of pseudo potentialsfamilies you can create now families of parameter nodes for the periodic table.
        xml_util.py | All xml functions that are used, by parsers and other tools are in here. Some are 'general' some a very specific to Fleur.
        read_cif.py | This can be used as stand-alone to create StructureData nodes from .cif files from an directory tree.
        
        Utility and tools, which are independend of AiiDA are moved to the [masci-tools](https://github.com/JuDFTteam/masci-tools) (material science tools) repository,
        which is a dependency of aiida-fleur.
        
        
        ### Command line interface (CLI)
        
        Besides the python API, aiida-fleur comes with a builtin CLI: `aiida-fleur`. 
        This interface is built using the click library and supports tab-completion. 
        
        To enable tab-completion, add the following to your shell loading script, e.g. the .bashrc or virtual environment activate script:
        
            eval "$(_AIIDA_FLEUR_COMPLETE=source aiida-fleur)"
        
        the main subcommands include:
        
            data: Commands to create and inspect data nodes
                fleurinp   Commands to handle `FleurinpData` nodes.
                parameter  Commands to create and inspect `Dict` nodes containing FLAPW parameters
                structure  Commands to create and inspect `StructureData` nodes.
            launch: Commands to launch workflows and calcjobs of aiida-fleur
        
                banddos          Launch a banddos workchain
                corehole         Launch a corehole workchain
                create_magnetic  Launch a create_magnetic workchain
                dmi              Launch a dmi workchain
                eos              Launch a eos workchain
                fleur            Launch a base_fleur workchain.
                init_cls         Launch an init_cls workchain
                inpgen           Launch an inpgen calcjob on given input If no    code is...
                mae              Launch a mae workchain
                relax            Launch a base relax workchain # TODO final scf    input
                scf              Launch a scf workchain
                ssdisp           Launch a ssdisp workchain
            
            plot: Invoke the plot_fleur command on given nodes
            
            workflow: Commands to inspect aiida-fleur workchains and prepare inputs
        
        for example to launch an scf workchain on a given structure execute:
            
            $ aiida-fleur launch scf -i <inpgenpk> -f <fleurpk> -S <structurepk>
        
        the command can also process structures in any format `ase` can handle, this includes `Cif`, `xsf` and `poscar` files. In such a case simply parse the path to the file:
        
            $ aiida-fleur launch scf -i <inpgenpk> -f <fleurpk> -S ./structure/Cu.cif
        
        ## Installation Instructions <a name="Installation"></a>
        
        From the aiida-fleur folder (after downloading the code, recommended) use:
        
            $ pip install .
            # or which is very useful to keep track of the changes (developers)
            $ pip install -e .
        
        To uninstall use:
        
            $ pip uninstall aiida-fleur
        
        Or install latest release version from pypi:
        
            $ pip install aiida-fleur
        
        ### Test Installation
        To test rather the installation was successful use:
        ```bash
        $ verdi plugins list aiida.calculations
        ```
        ```bash
           # example output:
        
           ## Pass as a further parameter one (or more) plugin names
           ## to get more details on a given plugin.
           ...
           * fleur.fleur
           * fleur.inpgen
        ```
        You should see 'fleur.*' in the list
        
        The other entry points can be checked with the AiiDA Factories (Data, Workflow, Calculation, Parser).
        (this is done in test_entry_points.py)
        
        We suggest to run all the (unit)tests in the aiida-fleur/aiida_fleur/tests/ folder.
        
            $ bash run_all_cov.sh
        
        ___
        
        ## Code Dependencies <a name="Dependencies"></a>
        
        Requirements are listed in 'setup_requirements.txt' and setup.json.
        
        most important are:
        
        * aiida_core >= 1.0.1
        * lxml
        * ase
        * masci-tools
        
        Mainly AiiDA:
        
        1. Download from [www.aiida.net -> Download](www.aiida.net)
        2. install and setup -> [aiida's documentation](http://aiida-core.readthedocs.org/en/stable)
        
        Easy plotting and other useful routines that do not depend on aiida_core are part of
        the [masci-tools](https://github.com/JuDFTteam/masci-tools) (material science tools) repository.
        
        For easy plotting we recommend using 'plot_methods' from masci-tools, which are also deployed by the 'plot_fleur(<node(s)>)' function.
        
        ## Further Information <a name="FurtherInfo"></a>
        
        The plug-in source code documentation is [here](http://aiida-fleur.readthedocs.io/en/develop/index.html).
        also some documentation of the plug-in, further things can be found at www.flapw.de.
        Usage examples are shown in 'examples'.
        
        
        ## Acknowledgements
        
        Besides the Forschungszentrum Juelich, this work is supported by the [MaX
        European Centre of Excellence](<http://www.max-centre.eu/>) funded by the Horizon 2020 EINFRA-5 program,
        Grant No. 676598.
        
        For this work essential is AiiDA, which itself is supported by the [MARVEL National Centre for Competency in Research](<http://nccr-marvel.ch>) funded by the [Swiss National Science Foundation](<http://www.snf.ch/en>).
        
        
        ![MaX](docs/source/images/MaX.png)
        
Keywords: fleur aiida inpgen workflows flapw juelich dft all-electron
Platform: UNKNOWN
Classifier: Framework :: AiiDA
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Environment :: Plugins
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Natural Language :: English
Requires-Python: >=3.6
Description-Content-Type: text/markdown
Provides-Extra: graphs 
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: testing
