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

Navigation

Verified details

These details have been verified by PyPI
Maintainers
Avatar for seamm from gravatar.com seamm

Unverified details

These details have not been verified by PyPI
Project links
Meta
  • License: GNU Lesser General Public License v3 or later (LGPLv3+) (GNU Lesser General Public License v3+)
  • Author: Paul Saxe
  • Tags SEAMM, plug-in, flowchart, installer, updater
Classifiers

Project description

SEAMM Installer Step

GitHub pull requests CI status Documentation Status Code coverage Code Quality Updates for requirements
CI status for releases Release version

The installer/updater for SEAMM.

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

2025.3.9 – 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.

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page