Metadata-Version: 2.1
Name: aiida-gaussian
Version: 0.2.0
Summary: AiiDA plugin for the Gaussian quantum chemistry software
Home-page: https://github.com/nanotech-empa/aiida-gaussian
Author: Kristjan Eimre, Pezhman Zarabadi-Poor
Author-email: kristjaneimre@gmail.com
License: MIT
Description: [![Build Status](https://travis-ci.org/nanotech-empa/aiida-gaussian.svg?branch=master)](https://travis-ci.org/nanotech-empa/aiida-gaussian)
        [![Coverage Status](https://coveralls.io/repos/github/nanotech-empa/aiida-gaussian/badge.svg?branch=master)](https://coveralls.io/github/nanotech-empa/aiida-gaussian?branch=master)
        [![PyPI version](https://badge.fury.io/py/aiida-gaussian.svg)](https://badge.fury.io/py/aiida-gaussian)
        
        # aiida-gaussian
        
        AiiDA plugin for the Gaussian quantum chemistry software
        
        ## Features
        
        Gaussian input can be provided as a python dictionary following the convention defined by [pymatgen](https://pymatgen.org/)
        ```python
        parameters = {
            'functional':'PBE1PBE',
            'basis_set':'6-31g',
            'charge': 0,
            'multiplicity': 1,
            'link0_parameters': {
                '%chk':'aiida.chk',
                '%mem':"1024MB",
                '%nprocshared': 4,
            },
            'route_parameters': {
                'nosymm': None,
                'output':'wfx',
                'opt': 'tight',
            },
            'input_parameters': { # appended at the end of the input
                'output.wfx':None
            }, 
        }
        ```
        Specifying `key: None` adds only the keyword without the equals sign.
        
        Multiple `link1` sections are allowed through the `extra_link1_sections` parameter but this is discouraged and steps should be separated into AiiDA workflow steps.
        
        Additionally, simple plugins to submit the Gaussian utilities `formchk` and `cubegen` are provided.
        
        ## Installation
        
        ```shell
        pip install aiida-gaussian
        ```
        
        ## Usage
        
        A quick demo of how to submit a calculation:
        ```shell
        verdi daemon start         # make sure the daemon is running
        cd examples
        verdi run example.py        # submit test calculation
        verdi process list -a  # check status of calculation
        ```
        
        ## License
        
        MIT
        
        ## Contact
        
        kristjaneimre@gmail.com
        
        
Platform: UNKNOWN
Classifier: Programming Language :: Python
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Framework :: AiiDA
Description-Content-Type: text/markdown
Provides-Extra: testing
Provides-Extra: pre-commit
Provides-Extra: docs
