seamm-installer

==================== SEAMM Installer Step

| |pull| |CI| |docs| |coverage| |lgtm| |PyUp| | |Release| |PyPi|

The installer/updater for SEAMM.

• Free software: GNU Lesser General Public License v3+
• Documentation: https://molssi-seamm.github.io/seamm_installer/index.html

.. |pull| image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/seamm_installer :target: https://github.com/molssi-seamm/seamm_installer/pulls :alt: GitHub pull requests

.. |CI| image:: https://github.com/molssi-seamm/seamm_installer/workflows/CI/badge.svg :target: https://github.com/molssi-seamm/seamm_installer/actions?query=workflow%3ACI :alt: CI status

.. |docs| image:: https://github.com/molssi-seamm/seamm_installer/workflows/Documentation/badge.svg :target: https://github.com/molssi-seamm/seamm_installer/actions?query=workflow%3ADocumentation :alt: Documentation Status

.. |coverage| image:: https://codecov.io/gh/molssi-seamm/seamm_installer/branch/master/graph/badge.svg :target: https://codecov.io/gh/molssi-seamm/seamm_installer :alt: Code coverage

.. |lgtm| image:: https://img.shields.io/lgtm/grade/python/g/molssi-seamm/seamm_installer.svg?logo=lgtm&logoWidth=18 :target: https://lgtm.com/projects/g/molssi-seamm/seamm_installer/context:python :alt: Code Quality

.. |PyUp| image:: https://pyup.io/repos/github/molssi-seamm/seamm_installer/shield.svg :target: https://pyup.io/repos/github/molssi-seamm/seamm_installer/ :alt: Updates for requirements

.. |Release| image:: https://github.com/molssi-seamm/seamm_installer/workflows/Release/badge.svg :target: https://github.com/molssi-seamm/seamm_installer/actions?query=workflow%3ARelease :alt: CI status for releases

.. |PyPi| image:: https://img.shields.io/pypi/v/seamm_installer.svg :target: https://pypi.python.org/pypi/seamm_installer :alt: Release version

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.

.. _MolSSI: https://molssi.org .. _Cookiecutter: https://github.com/audreyr/cookiecutter .. _molssi-seamm/cookiecutter-seamm-plugin: https://github.com/molssi-seamm/cookiecutter-seamm-plugin

======= History

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 .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.