Metadata-Version: 2.1
Name: seamm
Version: 2023.9.26
Summary: The core of the SEAMM environment and graphical interface.
Home-page: https://github.com/molssi-seamm/seamm
Author: Paul Saxe
Author-email: psaxe@molssi.org
License: GNU Lesser General Public License v3
Keywords: seamm
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Developers
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 or later (LGPLv3+)
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
License-File: LICENSE
License-File: AUTHORS.rst
Requires-Dist: bibtexparser
Requires-Dist: fasteners
Requires-Dist: humanize
Requires-Dist: jinja2
Requires-Dist: molsystem
Requires-Dist: numpy
Requires-Dist: packaging
Requires-Dist: pandas
Requires-Dist: pillow
Requires-Dist: pmw
Requires-Dist: py-cpuinfo
Requires-Dist: python-dateutil
Requires-Dist: pyuca
Requires-Dist: reference_handler
Requires-Dist: seamm-dashboard-client
Requires-Dist: seamm-datastore
Requires-Dist: seamm-util
Requires-Dist: seamm-widgets
Requires-Dist: stevedore

======================================================================
Simulation Environment for Atomistic and Molecular Simulations (SEAMM)
======================================================================

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

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

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

.. image:: https://github.com/molssi-seamm/seamm/workflows/CodeQL/badge.svg
   :target: https://github.com/molssi-seamm/seamm/security/code-scanning
   :alt: Code Quality

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

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

.. image:: https://zenodo.org/badge/DOI/10.5281/zenodo.5153984.svg
   :target: https://doi.org/10.5281/zenodo.5153984
   :alt: DOI

The MolSSI Simulation Environment for computational molecular and materials science (CMS)


* Free software: GNU Lesser General Public License v3
* Documentation: https://molssi-seamm.github.io/seamm/index.html


Features
--------

* TODO

Credits
-------

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


=======
History
=======
2023.9.26 -- Added units to header in tables, and bugfixes.
    * The headers for table columns now include units when generated automatically when
      writing results. Existing columns are not changed.
    * Changed the join step image and added the code to enable deleting it.
    * Fixed an issue with the sizie of subwindows in edit dialogs
      
2023.8.30 -- Added support for keyed columns in table output
    * Caught errors when writing out the final structures for viewing and improved
      messages in such cases.
    * Keyed columns in table output are used for e.g. the diffusion coefficients of
      multi-component fluids, where the column is expanded for each component.
      
2023.7.10 -- Adding JSON for properties in the database and tabels; bugfixes
    * Handle non-scalar results using JSON so they can be output to tables
      and added to the properties in the database.
    * Fixed error submitting jobs to Dashboard the user doesn't have a login for.
    * Ask for credentials when adding a new dashboard to job dialog.
    * Fixed bug creating a new project.

2023.6.28 -- Improved error handling contacting Dashboards.
    * Trap and display errors when contacting Dashboards
    * Allow SEAMM to continue despite such errors
      
2023.5.29 -- Fixed bug with missing directories when executing codes

2023.4.24 -- Enhancements for thermal conductivity
    * Enhanced handling of command-line options to supported self contained flowcharts.
    * Various enhancements to graphs to better present results.
    * Added tracebacks to error report to identify the code responsible for the issue.
    * Correctly remember the filename for flowcharts opened from disk.

2023.4.6 -- Bugfix: issue running standalone
    * When a description was not provided in either the command-line or the flowchart,
      running standlone crashed.
      
2023.3.31 -- Bugfix: formatting of dates
    * Fixed a minor issue with formatting the dates in Job.out.
      
2023.3.23 -- Updates for new JobServer
    * Jobs running from the JobServer now update their status in the datastore as they
      finish. This helps support jobs continuing if the JobServer crashes or stops.

2023.3.8 -- Fixed bug running from command-line (Incorrectly labeled 2023.4.8!)
    * Fixed bug running from the command-line when giving project so the job is put in
      the datastore.
    * Improved handling of title and description both when running from the
      command-line and GUI, defaulting to the title and description of the flowchart. 

2023.2.15 --
    * Improved handling of structures
    * Added ability to run simulations engine in a given directory, typically the step
      directory. This allows users to see the outputs during the simulation rather than
      having to wait until the end.
    * Added support allowing a flowchart to be run as a sub-flowchart.
      
2022.10.23 -- Simplified plug-ins
    Better support for plug-ins and the SEAMM cookiecutter:

       * Automated most handling of results and properties, based on metadata
       * Simplified handling of sub-flowcharts.

2022.10.20 -- Properties in database
    Added support for handling properties the database.

2022.9.13 -- Bugfix: reading MOPAC .mop files
    Fixed a bug that impacted read-structure-step finding MOPAC to use as a
    helper when reading .mop files.

2022.9.8 -- Remembering location of flowcharts
    Added memory of where you were last opening flowcharts, and directories that you
    use, to make it a bit easier.
    
2022.7.25 -- DOS and Band Structure graphs
    Adding support for combined bandstructure/DOS graphs.

2022.6.9 -- Addeded --version option
    * Added a --version argument to print version and stop. by @paulsaxe in #130
    * Switched to reusable GitHub workflows (internal development improvement).

0.1.0 (2018-01-20) -- Initial Release!
    First release on PyPI.
