Metadata-Version: 2.1
Name: psi4_step
Version: 2022.8.24
Summary: A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
Home-page: https://github.com/molssi-seamm/psi4_step
Author: Paul Saxe
Author-email: psaxe@molssi.org
License: BSD-3-Clause
Keywords: SEAMM,plug-in,flowchart,Psi4,DFT,quantum chemistry,CCSD
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: AUTHORS.rst

==================
SEAMM Psi4 Plug-in
==================

.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/psi4_step
   :target: https://github.com/molssi-seamm/psi4_step/pulls
   :alt: GitHub pull requests

.. image:: https://github.com/molssi-seamm/psi4_step/workflows/CI/badge.svg
   :target: https://github.com/molssi-seamm/psi4_step/actions
   :alt: Build Status

.. image:: https://codecov.io/gh/molssi-seamm/psi4_step/branch/master/graph/badge.svg
   :target: https://codecov.io/gh/molssi-seamm/psi4_step
   :alt: Code Coverage

.. image:: https://img.shields.io/lgtm/grade/python/g/molssi-seamm/psi4_step.svg?logo=lgtm&logoWidth=18
   :target: https://lgtm.com/projects/g/molssi-seamm/psi4_step/context:python
   :alt: Code Quality

.. image:: https://github.com/molssi-seamm/psi4_step/workflows/Documentation/badge.svg
   :target: https://molssi-seamm.github.io/psi4_step/index.html
   :alt: Documentation Status

.. image:: https://pyup.io/repos/github/molssi-seamm/psi4_step/shield.svg
   :target: https://pyup.io/repos/github/molssi-seamm/psi4_step/
   :alt: Updates for Dependencies

.. image:: https://img.shields.io/pypi/v/psi4_step.svg
   :target: https://pypi.python.org/pypi/psi4_step
   :alt: PyPi VERSION

A SEAMM plug-in to setup, run and analyze quantum chemistry
calculations using Psi4.

* Free software: BSD-3-Clause
* Documentation: https://molssi-seamm.github.io/psi4_step/index.html
* Code: https://github.com/molssi-seamm/psi4_step

Features
--------

* About 100 methods supported, including HF, DFT, coupled-cluster, CI
  and MCSCF
* About DFT functionals supported.
* Wide range of basis sets.
* Single-point energy.
* Geometry optimization.
* Second derivatives of the energy.
* Results can be stored in flowchart variables or tables_.

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

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
award OAC-1547580 and CHE-2136142.

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


=======
History
=======

2021.2.11 (11 February 2021)
----------------------------

* Updated the README file to give a better description.
* Updated the short description in setup.py to work with the new installer.
* Added keywords for better searchability.

2021.2.4 (4 February 2021)
--------------------------

* Updated for compatibility with the new system classes in MolSystem
  2021.2.2 release.

2020.12.5 (5 December 2020)
---------------------------

* Internal: switching CI from TravisCI to GitHub Actions, and in the
  process moving documentation from ReadTheDocs to GitHub Pages where
  it is consolidated with the main SEAMM documentation.

2020.11.2 (2 November 2020)
---------------------------

* Updated to be compatible with the new command-line argument
  handling.

2020.9.28 (28 September 2020)
-----------------------------

* Improved handling of results

  - Selection depends on both calculation and method.
  - Arrays can be stored in variables (but not tables!).
  - Multipoles gathered as arrays rather than a large number of scalars.

2020.8.1 (1 August 2020)
------------------------

* Fixed minor bugs.

2020.7.3 (24 July 2020)
------------------------

* Added control options for number of threads and amount of memory to
  use.

2020.7.2 (23 July 2020)
------------------------

* First pass at specifying number of threads and amount of memory.

2020.7.1 (23 July 2020)
------------------------

* Added substep for optimization.

2020.7.0 (21 July 2020)
------------------------

* First release on PyPI of initial working version.
