seamm-installer 2024.3.17

The installer/updater for SEAMM (Simulation Environment for Atomistic and Molecular Simulations).

SEAMM Installer Step

The installer/updater for SEAMM.

• Free software: GNU Lesser General Public License v3+

• Documentation: https://molssi-seamm.github.io/seamm_installer/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 award OAC-1547580 and CHE-2136142.

History

2024.3.17 Enhancements

• Install and update now use the latest version unless the package is pinned in the packing list.

• Changes to support the plug-ion specific installs, which are now handling the specific <code>.ini files.

2024.3.11 Updating to work with new packing list.

• Versions of packages are now stored as strings and compared using semver, since the older approach is being deprecated in Python.

2023.11.3 BugFix: Internal update due to changes for versioneer

2023.11.2 Bugfix: Fixed a crash casued by a minor change in the Zenodo API

2023.6.7 Bugfix: Ensuring the LaunchAgents directory exists on Mac

2023.4.2 Bugfix: Updating full conda environment breaks pinning.

So removed that capability.

2023.4.1.1 Bugfix: Problem with JobServer service

2023.4.1 Bugfix: get latest version from Zenodo

2023.3.31.1 Switching to Zenodo

• Getting the package list from Zenodo

• Added ability to pin packages.

2023.3.31

• Added new plug-in: QCArchive

2023.3.23

• Added new plug-ins: Gaussian, TorchANI and NWChem

• Updated creating the JobServer service to handle changes in the JobServer

2022.10.25

Added QuickMin and ensured the Dashboard is included. Also hardened the code, handling more errors gracefully.