December 2023 - 2023 Review

This release contains changes from the 2023 Best Practices Workshop Review. Contributors to this release include Jessica Nash, Sam Ellis, Steven Ayoub, Pratiksha Gaikwad, and Fangwang Meng.

Changes:

• Episodes edited for clarity and grammatical correctness.
• Theme updated
• Starting code updated for newer versions of Python and NumPy
• Recommended Python version changed to 3.11
• GitHub Actions, CookieCutter information updated
• Starting/stopping repos added for each lesson.
• Docker container with molssi_best_practices environment added.

September 2022

This release contains the result of the yearly workshop review for 2022. Jessica A. Nash, Eric Irrgang, Muhammad Radifar, Sam Ellis and Kofi Nketia Ackaah-Gyasi.

The following changes were made to the content of the workshop:

• The set up instructions were changed to recommend windows users install the Windows Subsystem for Linux.
• The materials on version control and code sharing were updated and rearranged.
• The MolSSI materials were updated to be consistent with recent changes to the MolSSI CookieCutter regarding the use of pyproject.toml
• A module on type hinting was added.
• The module on software deployment was changed to 'distribution' and an initial draft about distribution Python packages was added to the workshop.

August 2021

This work for this release was completed June - August 2021 by Jessica A. Nash, Eric Irrgang, Muhammad Radifar, and Sam Ellis.

The following changes were made to the content of the workshop:

• Changes in set-up authentication for GitHub. Username + password authentication was deprecated by GitHub in August 2020. The set-up instructions have been updated to advise students to set up an ssh key.
• Set-up was changed to make default branch for git be main, rather than master.
• Master renamed to main throughout. New figures made for git lesson.

All lessons were proofread and edited for clarity and consistency.

Branding of the site/repo was updated to reflect MolSSI branding.

December 2020

This release represents the last major update to the workshop. We are implementing a calendar versioning system where the version is tagged according to YYYY.0M.MICRO.

This release made major changes from the previous version of the workshop:

• black replaced yapf as recommended python formatter
• flake8 python linter added
• continuous integration lesson switched from travis-CI to GitHub Actions
• list of legacy lessons created (travis-ci added to legacy lessons)