Metadata-Version: 2.1
Name: aiida-gaussian
Version: 1.0.0
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](https://github.com/nanotech-empa/aiida-gaussian/workflows/build/badge.svg)](https://github.com/nanotech-empa/aiida-gaussian/actions)
        [![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)
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        # 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
            }, 
        }
        ```
        In `route_parameters`, specifying `key: None` adds only `key` without the equals sign to the input script.
        
        Parsing of the results is performed with the [cclib](https://github.com/cclib/cclib) library and by default all of its output is stored in the `output_parameters` node.
        
        Additionally, simple plugins to submit the Gaussian utilities `formchk` and `cubegen` are provided.
        
        ## Installation
        
        ```shell
        pip install aiida-gaussian
        ```
        
        This installs the plugins to the AiiDA instance (to double-check, one can list all installed plugins by `verdi plugin list aiida.calculations`). After this, the Gaussian codes should be set up using the plugins (https://aiida.readthedocs.io/projects/aiida-core/en/latest/).
        
        ## Usage
        
        A quick demo of how to submit a calculation:
        ```shell
        verdi daemon start # make sure the daemon is running
        cd examples
        # Submit test calculation (argument is the label of gaussian code)
        verdi run example_01_opt.py gaussian09 
        ```
        
        
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
