| Name | pymatgen-io-fleur JSON |
| Version |
0.5.0
JSON |
| download |
| home_page | None |
| Summary | A pymatgen add-on for IO for the fleur code. |
| upload_time | 2023-05-05 12:24:58 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.8 |
| license | None |
| keywords |
pymatgen
fleur
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
|MIT license| |Github version| |PyPi version| |PyPi pyversion| |Build status| |Coverage status|
Pymatgen-io-fleur
=========================
This is a `pymatgen <https://pymatgen.org/>`_ IO addon for the LAPW code `fleur <https://www.flapw.de/>`_. This addon includes:
* Reading/writing input files for the the fleur input generator (inpgen)
* Reading of xml files used by the main fleur code
Installation
+++++++++++++
.. code-block::
pip install pymatgen-io-fleur
Usage
++++++
This addon adds a class ``FleurInput`` to the pymatgen IO namespace, which can read in inpgen and inp.xml files and can write inpgen
input back out.
Initializing a ``FleurInput`` from a file
.. code-block:: python
from pymatgen.io.fleur import FleurInput
#From inpgen input (automatically detected by missing xml in extension)
fleur_inp = FleurInput.from_file('inp_example')
#From XML input
fleur_inp = FleurInput.from_file('inp.xml')
#The object has the following attributes
print(fleur_inp.structure) #Associated structure
print(fleur_inp.title) #Optional title string
print(fleur_inp.lapw_parameters) #dict with additional LAPW parameters
Writing inpgen input back out
.. code-block:: python
fleur_inp.write_file('inp_new')
#Adding some additional LAPW parameters
fleur_inp.write_file('inp_new', parameters={'comp': {'kmax': 4.5}})
Usage from pymatgen ``Structure`` object
.. code-block:: python
from pymatgen.core import Structure
#inpgen input (filename starts with inp_)
s = Structure.from_file('inp_test')
#XML input (filename is of the form inp*.xml)
s = Structure.from_file('inp.xml')
s.to('inp_example',format='fleur-inpgen')
License
++++++++
*pymatgen-io-fleur* is distributed under the terms and conditions of the MIT license.
.. |MIT license| image:: https://img.shields.io/badge/license-MIT-blue.svg
:target: LICENSE
.. |GitHub version| image:: https://img.shields.io/github/v/tag/JuDFTTeam/pymatgen-io-fleur?include_prereleases&label=GitHub%20version&logo=GitHub
:target: https://github.com/JuDFTteam/pymatgen-io-fleur/releases
.. |PyPI version| image:: https://img.shields.io/pypi/v/pymatgen-io-fleur
:target: https://pypi.org/project/pymatgen-io-fleur/
.. |PyPI pyversion| image:: https://img.shields.io/pypi/pyversions/pymatgen-io-fleur
:target: https://pypi.org/project/pymatgen-io-fleur/
.. |Build status| image:: https://github.com/JuDFTteam/pymatgen-io-fleur/actions/workflows/testing.yml/badge.svg?branch=develop&event=push
:target: https://github.com/JuDFTteam/pymatgen-io-fleur/actions
.. |Coverage Status| image:: https://codecov.io/gh/JuDFTteam/pymatgen-io-fleur/branch/develop/graph/badge.svg
:target: https://codecov.io/gh/JuDFTteam/pymatgen-io-fleur
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