2022.09.1

This release

• fixes notebooks that broke since the 2022.09.0 release (updating notebook content and the environment)
• extends the TeachOpenCADD documentation (contributor guide including extended PR template)
• supports Linux Python 3.8 & 3.9 and MacOS/Windows Python 3.8
• temporarily has to drop support for T008 and T019 (see section Important notes)

More details below.

Important notes

The following notebooks are not available at the moment:

• T008 in January due to the temporary shutdown of http://ligand-expo.rcsb.org/ - we will revisit T008 in Februray to check if the notebook can run again fully: #303
• T019 until the following bug is fixed: #307

What's Changed

Fixes (notebooks / environment)

• Base branch for CI/env fixes by @dominiquesydow in #296
  • T008/10/15/16/18/20: AttributeError: module 'numpy' has no attribute 'typeDict' by @dominiquesydow in #294
  • T011/12: Remove pinned jsonschema from env by @dominiquesydow in #297
  • T018: Remove nbval check for complex cell output by @dominiquesydow in #304
  • T008: Remove from CI in Jan 2023 by @dominiquesydow in #305
  • T019: Fix atom unit conversion by @dominiquesydow in #306
  • T021/22: Run under global environment by @dominiquesydow in #309

Documentation / README

• Add TeachOpenCADD contribution guide by @dominiquesydow in #274
• Extend PR template (for new talktorials) by @dominiquesydow in #276
• [DOCS] Added Jupyter Notebook tutorial by @Telomelonia in #291
• README: Fix broken anaconda badge/link by @dominiquesydow in #293
• README: Update Zenodo badge by @dominiquesydow in #272
• Docs: Update TeachOpenCADD citations by @dominiquesydow in #295
• Docs: Add more MacOS/M1 install instructions by @dominiquesydow in #301

New Contributors

• @Telomelonia made their first contribution in #291 --- thank you!!

Full Changelog: 2022.09.0...2022.09.1