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michellab / Sire

Sire Molecular Simulations Framework
http://siremol.org
GNU General Public License v3.0
95 stars 26 forks source link

Merging devel into main for the 2023.0.0 release #404

Closed lohedges closed 2 years ago

lohedges commented 2 years ago 
[2023.0.0] July 2023 - Updated Sire's API to a more pythonic style.
           Module names are in lower case, e.g. `import Sire` becomes
           `import sire`, or `import sire as sr`. Functions are in
           underscore_case. This change is not backwards compatible. To
           support old code, a `sire.use_old_api()` function has been added.
           New functions have been added that make it easier to load
           and save molecules. These can load from URLs. Tests have been
           updated to pytest and now load input data from the sire website.
           The search system has been overhauled, optimised and updated.
           This is described in the new tutorials that are in the process
           of being written in the `doc` directory. This also contains
           the new sphinx website. The `CMakeLists.txt` files and build
           system have been completely reworked. These now use more
           pythonic `setup.py` scripts. These have been updated to fully
           support MacOS M1 and Windows. The conda recipe has been
           updated to use these scripts. Conda packages are now built
           and supported across Linux, MacOS and Windows.
chryswoods commented 2 years ago

Do you want me to provide a review?

lohedges commented 2 years ago

Can do. I actually forgot to merge this across once I'd ironed out a few minor CI issues related to the 2023.0.0 updates. I'm not sure there's too much to review, given that it's largely your original 2023.0.0 PR into devel.