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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': {
'scf': {
'maxcycle': 128,
'cdiis': None,
},
'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
```
## For maintainers
To create a new release, clone the repository, install development dependencies with `pip install '.[dev]'`, and then execute `bumpver update --major/--minor/--patch`.
This will:
1. Create a tagged release with bumped version and push it to the repository.
2. Trigger a GitHub actions workflow that creates a GitHub release.
Additional notes:
- Use the `--dry` option to preview the release change.
- The release tag (e.g. a/b/rc) is determined from the last release.
Use the `--tag` option to switch the release tag.
Raw data
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"author": "Kristjan Eimre, Pezhman Zarabadi-Poor, Aliaksandr Yakutovich",
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"description": "[](https://github.com/nanotech-empa/aiida-gaussian/actions)\n[](https://coveralls.io/github/nanotech-empa/aiida-gaussian?branch=master)\n[](https://badge.fury.io/py/aiida-gaussian)\n[](https://zenodo.org/badge/latestdoi/241384761)\n\n# aiida-gaussian\n\nAiiDA plugin for the Gaussian quantum chemistry software\n\n## Features\n\nGaussian input can be provided as a python dictionary following the convention defined by [pymatgen](https://pymatgen.org/)\n```python\nparameters = {\n 'functional':'PBE1PBE',\n 'basis_set':'6-31g',\n 'charge': 0,\n 'multiplicity': 1,\n 'link0_parameters': {\n '%chk':'aiida.chk',\n '%mem':\"1024MB\",\n '%nprocshared': 4,\n },\n 'route_parameters': {\n 'scf': {\n 'maxcycle': 128,\n 'cdiis': None,\n },\n 'nosymm': None,\n 'output':'wfx',\n 'opt': 'tight',\n },\n 'input_parameters': { # appended at the end of the input\n 'output.wfx':None\n },\n}\n```\nIn `route_parameters`, specifying `key: None` adds only `key` without the equals sign to the input script.\n\nParsing 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.\n\nAdditionally, simple plugins to submit the Gaussian utilities `formchk` and `cubegen` are provided.\n\n## Installation\n\n```shell\npip install aiida-gaussian\n```\n\nThis 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/).\n\n## Usage\n\nA quick demo of how to submit a calculation:\n```shell\nverdi daemon start # make sure the daemon is running\ncd examples\n# Submit test calculation (argument is the label of gaussian code)\nverdi run example_01_opt.py gaussian09\n```\n\n## For maintainers\n\nTo create a new release, clone the repository, install development dependencies with `pip install '.[dev]'`, and then execute `bumpver update --major/--minor/--patch`.\nThis will:\n\n 1. Create a tagged release with bumped version and push it to the repository.\n 2. Trigger a GitHub actions workflow that creates a GitHub release.\n\nAdditional notes:\n\n - Use the `--dry` option to preview the release change.\n - The release tag (e.g. a/b/rc) is determined from the last release.\n Use the `--tag` option to switch the release tag.\n",
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