A python interface to Gaussian i/o files
This project contains an object oriented library for parsing Gaussian io files which aims to facilitate the everyday scripting of computational chemists using Gaussian.
Getting Started
These instructions will get you a copy of the project up and running on your local machine for development and testing purposes. See deployment for notes on how to deploy the project on a live system.
Prerequisites
python >= 3.6
python library: setuptools
python library: numpy
Installing pyssian
Installing from PyPI:
$ python -m pip install pyssianInstalling from source:
Check your python version:
$ python --versionIf the version is not one of the required substitute in the following commands “python” by the path to the python with the appropiate version. Some systems do not have the python symlink but come with the python3 symlink.
If working within a virtual environment with the appropiate python version, the installation should proceed as normal using “python”.
Get the source code either git or download and unpack it into “pyssian” (Currently you need the developer permission to access the code)
$ git clone https://github.com/maserasgroup-repo/pyssian.git pyssianNow install pyssian
$ python -m pip install pyssianInstalling with the -e option before pyssian will make that all the changes in the source file will be effective without havin to reinstall
Or if you prefer you can download the source code in a compressed folder and install directly:
$ python -m pip install pyssian.tar.gzInstalling the dependencies
python3.7 installation in Ubuntu 18.04 LTS
$ sudo apt-get update
$ sudo apt-get install python3.7 python3.7-devIf for any reason it is not reachable:
$ sudo add-apt-repository ppa:deadsnakes/ppa
$ sudo apt-get update
$ sudo apt-get install python3.7 python3.7-devNow you can skip this if you don’t want to set up a virtual environment (Remember to change NewFolder for the actual path of the directory where you want the virtual environment)
$ sudo apt-get install python3.7-venv
$ python3.7 -m venv NewFolder
$ source NewFolder/bin/activateNow we install the python default installer pip
$ python -m pip install pip
$ python -m pip install --upgrade pip
$ python -m pip install setuptools
$ python -m pip install numpyIf it proceeded without any errors (pip and setuptools should already be installed)
Running the tests
To run the tests run the following command (after installing pyssian):
$ python -m unittest -v pyssian.testsBuilding the docs
To build the docs go to the docs folder where you have the source code then run:
$ cd sphinx/
$ python -m pip install -r requirements.txt
$ make htmlNow if you go to the _docs/html folder you can open the index.html file in your folder and navigate through the documentation easily.
Developed with
python 3.7
Ubuntu 16.04 LTS, 18.04 LTS and 20.04 LTS
License
pyssian is freely available under an [MIT](https://opensource.org/licenses/MIT)
1 maintainer
Metadata
1 maintainer
Release files for pyssian 1.1.1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| pyssian-1.1.1.tar.gz | 269.3 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| pyssian-1.1.1-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 559.0 kB
Release files / pyssian-1.1.1.tar.gz
| Download URL | pyssian-1.1.1.tar.gz |
|---|---|
| Size | 269.3 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/6.1.0 CPython/3.12.9
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Provenance
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PyPI Publish Attestation
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Signed by GitHub Actions, verified by PyPI on Jul 23, 2025.
Transparency logRelease files / pyssian-1.1.1-py3-none-any.whl
| Download URL | pyssian-1.1.1-py3-none-any.whl |
|---|---|
| Size | 289.7 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
be03788a1b6ae2e192df0edc3aec6601208a961fcf72f293319ca99e23f0cda4
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BLAKE2b-256 checksum How to use checksums |
8c9df1ee237b8a7ff2412fb55597530ec50699f36ca6a0eb1fc7e5b50a805763
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/6.1.0 CPython/3.12.9
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Jul 23, 2025.
Transparency log
