seamm 2023.5.29

The core of the SEAMM environment and graphical interface.

Simulation Environment for Atomistic and Molecular Simulations (SEAMM)

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.

Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under awards OAC-1547580 and CHE-2136142

History

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.