This project is a repository of command-line tools developed using pyssian to facilitate the everyday work. From generating bash scripts to run all calculations in a certain folder to more sofisticated ways of generating and running gaussian input files.
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.
- python >= 3.6
- python library: setuptools
- python library: pathlib
- python library: numpy
- python library: pyssian >= 1.0.0
- python library: matplotlib (optional)
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 install pyssian
$ cd pyssian-utils
$ python -m pip install .
Note
It is recommended to download the source code in case some modifications specific to your work environment are necessary. (i.e. modifying the default options to suit your needs, different queue system, different queues...)
Future installation (not yet available)
$ python -m pip install pyssianutils
$ cd pyssian-utils
$ python -m pip uninstall pyssianutils
Note
In case of using the -e flag for the installation remember to remove the .egg folder that is generated upon installation after running "pip uninstall pyssianutils" command.
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 html
Now if you go to the _docs/html folder you can open the index.html file in your folder and navigate through the documentation easily.
- python 3.7
- Ubuntu 16.04 LTS, 18.04 LTS and 20.04 LTS
The library comes with the following scripts with simple yet usefull utilities:
- pyssian-potential.py
- pyssian-thermo.py
- pyssian-submit.py
- pyssian-inputHT.py
- pyssian-asinput.py
- pyssian-tddft-cubes.py
Please open the Examples.rst in github to visualize the basic usage examples or read the documentation.
- Raúl Pérez-Soto - [rperezsoto](https://github.com/rperezsoto)
- Maria Besora - [MaBeBo](https://github.com/MaBeBo)
- Feliu Maseras - [maserasgroup](https://github.com/maserasgroup)
pyssianutils is freely available under an [MIT](https://opensource.org/licenses/MIT)
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:
