Metadata-Version: 2.1
Name: castep-parse
Version: 0.2.3
Summary: Input file writers and output file parsers for the density functional theory code CASTEP.
Home-page: UNKNOWN
Author: Adam J. Plowman
Author-email: adam.plowman@manchester.ac.uk
License: UNKNOWN
Project-URL: Github, https://github.com/aplowman/castep-parse
Description: [![PyPI version](https://badge.fury.io/py/castep-parse.svg)](https://badge.fury.io/py/castep-parse)
        
        # castep-parse
        Input file writers and output file readers for the density functional theory code CASTEP.
        
        ## Installation
        
        `pip install castep-parse`
        
        ## Notes
        
        This code has generally been used for `task=singlepoint` and `task=geometryoptimisation` simulations. Consequently, input and output files associated with other simulation types are not yet supported.
        
        ## Functionality
        
        ### Readers:
        
        - ✅ `read_castep_file`
        - ️✅ `read_geom_file`
        - ✅ `read_cell_file`
        - ✅ `read_output_files`
        
        ### Writers:
        
        - ✅ `write_cell_file`
        - ✅ `write_input_files`
        
        ### Utilities:
        
        - ✅ `map_species_to_castep`
        - ✅ `get_castep_cell_constraints`
        
        ## Examples
        
        ### Do something useful
        
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: License :: OSI Approved :: Mozilla Public License 2.0 (MPL 2.0)
Classifier: Operating System :: OS Independent
Description-Content-Type: text/markdown
