pyssianutils
A command line toolkit for common tasks involving Gaussian Calculations
This project is a repository of command-line tools developed using pyssian to facilitate the everyday tasks of a computational chemist using Gaussian. From generating slurm scripts to run all calculations in a certain folder to more sofisticated ways of generating and running gaussian input files, extracting information from the calculations or even plotting that information.
How to cite
If you consider that either pyssian-utils or the pyssian library provided enough support to your research that it deserves to cited please do cite the pyssian library using the DOI at the following address:
Getting Started
These instructions will get you a copy of the project up and running on your local machine.
Prerequisites
python >= 3.10 (Developed with python 3.12)
python library: setuptools
python library: pathlib
python library: numpy
python library: pyssian >= 1.1.0
python library: matplotlib (optional)
python library: plotly (optional)
Installing pyssian-utils
Basic installation
$ python -m pip install pyssianutilsOr to ensure that the dependencies for plotting are included:
$ python -m pip install pyssianutils[plotting]Since pyssianutils>=1.0.0, to allow the user to customize pyssianutils to their preferences we have added a prerequisite step between installation and using pyssianutils. We need to initialize pyssianutils for the user:
$ pyssianutils initInstallation from source
Get the source code either git or download and unpack it into “pyssian-utils”
$ git clone https://github.com/maserasgroup-repo/pyssian-utils.git pyssian-utils/Now proceed to install it
$ python -m pip install ./pyssian-utilsOr to ensure that the dependencies required for plotting are included
$ python -m pip install ./pyssian-utils[plotting]Finally we ensure that pyssianutils is initialized:
$ pyssianutils initUninstalling pyssianutils
$ pyssianutils clean
$ python -m pip uninstall pyssianutilsDeveloped with
python 3.12
Ubuntu 22.04 LTS
License
pyssianutils is freely available under an [MIT](https://opensource.org/licenses/MIT)
1 maintainer
Metadata
1 maintainer
Release files for pyssianutils 1.0.2
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Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| pyssianutils-1.0.2.tar.gz | 47.1 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| pyssianutils-1.0.2-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 109.7 kB
Release files / pyssianutils-1.0.2.tar.gz
| Download URL | pyssianutils-1.0.2.tar.gz |
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| Size | 47.1 kB |
| Tags | Source |
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| Tags | Python 3 |
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