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A Python client for the SEAMM Dashboard RESTful API.

Project description

CMS Plots

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Description

Utilities for creating plots for computational materials/molecular science (CMS)

This package provides tools for creating plotly graphs for e.g. band structure, DOS, and other specialized plots for CMS applications.

Features

  • Density of states (DOS) plots

  • Band structure plots

  • Combined band structure & DOS plots

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 award ACI-1547580

History

2024.6.27 – Added support for using local files in Jobs

2024.5.23 – Bugfix: crash opening a flowchart from a Dashboard
  • SEAMM could crash when asking the Flowchart Open dialog to get the flowchart from a previous job. This only happened if the Dashboard was known but the stored password was wrong.

2024.4.22 – Moving user preferences to ~/.seamm.d
  • Added better output when there are failures in the Dashboard.

  • To better support Docker, moving ~/.seammrc to ~/.seamm.d/seamrc

2023.11.15 – Bugfix: boolean options now work
  • Boolean options were not handled correctly when submitting jobs.

2023.10.24 – Improvement for job handling.
  • Added control parameters to the data stored for the job, to support filling out menus identical to how the job was submitted.

2023.7.29 – Bugfix: error if no required parameters
  • Apparently can’t use ‘–’ without subsequent parameters.

2023.7.10 – Corrected handling of control parameters
  • Now handle control parameters with multiple values.

  • Separate the options from required parameters with ‘–’ as required.

2023.6.28 – Improved error messages for login failures.

2022.8.13 (13 August 2022)

  • First release of a working version on PyPI.

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