https://github.com/molssi-seamm/mopac_step

A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.
https://github.com/molssi-seamm/mopac_step

computational-chemistry computational-materials-science molssi molssi-seamm mopac

Last synced: about 1 month ago
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A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.

• Host: GitHub
• URL: https://github.com/molssi-seamm/mopac_step
• Owner: molssi-seamm
• License: bsd-3-clause
• Created: 2018-01-21T01:34:01.000Z (almost 7 years ago)
• Default Branch: main
• Last Pushed: 2024-10-15T21:12:35.000Z (2 months ago)
• Last Synced: 2024-10-17T07:48:55.338Z (2 months ago)
• Topics: computational-chemistry, computational-materials-science, molssi, molssi-seamm, mopac
• Language: Python
• Homepage:
• Size: 8.58 MB
• Stars: 1
• Watchers: 1
• Forks: 3
• Open Issues: 2
• Metadata Files:
  • Readme: README.rst
  • Changelog: HISTORY.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE
  • Authors: AUTHORS.rst

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README

        
===================

SEAMM MOPAC plug-in

===================

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   :target: https://github.com/molssi-seamm/mopac_step/pulls

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   :target: https://github.com/molssi-seamm/mopac_step/actions

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   :target: https://codecov.io/gh/molssi-seamm/mopac_step

   :alt: Code Coverage

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   :target: https://github.com/molssi-seamm/mopac_step/security/code-scanning

   :alt: Code Quality

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   :target: https://molssi-seamm.github.io/mopac_step/index.html

   :alt: Documentation Status

.. image:: https://img.shields.io/pypi/v/mopac_step.svg

   :target: https://pypi.python.org/pypi/mopac_step

   :alt: PyPi VERSION

A SEAMM plug-in to setup, run and analyze semiempirical calculations

with MOPAC.

This plug-in provides a graphical user interface (GUI) for setting up

and running simulations using the semiempirical quantum chemistry code

MOPAC_.

* Free software: BSD license

* Documentation: https://molssi-seamm.github.io/mopac_step/index.html

* Code: https://github.com/molssi-seamm/mopac_step

.. _MOPAC: http://openmopac.net

Features

--------

* Single-point energies

* Structural optimization

* IR and Raman vibrational frequencies

* Temperature dependent thermodynamic functions

* Results can be stored in flowchart variables or tables_.

.. _tables: https://molssi-seamm.github.io/table_step/index.html

seamm-mopac Docker image

------------------------

There is a Docker image available for the SEAMM MOPAC plug-in for running mopac. It is

available at the Github Container Registry (ghcr.io) as

.. code-block:: bash

    ghcr.io/molssi-seamm/seamm-mopac:

Where  is the explicit version tag for the desired image. The tag `latest` is

quite confusing, and does not mean the latest version of the image, so we recomend using

explcit versions rather than `latest`.

The container can also be run standalone with the following command:

.. code-block:: bash

    docker run --rm -v $PWD:/home ghcr.io/molssi-seamm/seamm-mopac: ?mopac ?

where `` is the input file for the MOPAC calculation. By default, mopac is

run using the input file `mopac.dat`. The output files will be written to the current

directory. The `--rm` option removes the container after it exits, and the `-v` option

mounts the current directory to the `/home` directory in the container.

Acknowledgements

----------------

This package was created with Cookiecutter_ and the `molssi-seamm/cookiecutter-seamm-plugin`_ project template.

.. _Cookiecutter: https://github.com/audreyr/cookiecutter

.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin

Developed by the Molecular Sciences Software Institute (MolSSI_),

which receives funding from the `National Science Foundation`_ under

awards OAC-1547580 and CHE-2136142.

.. _MolSSI: https://www.molssi.org

.. _`National Science Foundation`: https://www.nsf.gov