seamm-installer 2025.7.7

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

2025.7.7: Bugfix: Ensure creation of ~/SEAMM directory

2025.6.21: Bugfix: error in path to Conda environments.

• Fixed an error in the previous release that caused the code to get the incorrect path to the conda installation.

2025.6.6 – Better handling of Conda paths

• Some conda installations use paths rather than names. This may be common at computer centers with a central installation of the base environment and individual user installations of other environments. This version supports such installations.

2025.4.30 – Bugfix: Issues in graphical install

• Also added ‘conda list –explicit’ environment files for each environment.

2025.3.9 – Significant update

• Working with the new packing lists, generated by installing SEAMM now that we cannot programatically search PyPi.

• Added support for dependencies with pinned versions, which is becoming increasingly necessary.

• Use conda env update with custom environment file which include any pinning needed. This appears to avoid the problems with updating encountered with the last version.

2024.4.22 – Moving user preferences to ~/.seamm.d

• Moved seamm.ini from ~/SEAMM to ~/seamm.d since it only contains personal preferences.

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.