Lester Hedges

I'll be happy to accept when the TODO list is complete, since those are the main ways that people use this library. At present, running `cmake` would obliterate the existing...

> Makefile and CMakelists.txt can coexist with no problems. But CMakeLists.txt provide easier integration with other projects already using CMake. Agreed, e.g. by using a build directory. However, this would...

Thanks for taking the time to explain things, much appreciated. > Try building the demo with cmake: Great, it's working for me now too. I somehow missed that the demo...

We now have a 2023.3.0 Sire package, so I'll re-run the build against that. We can also update the Sire build to use the KCOMBU package, when ready.

Ooops, realised that you'll need to uncomment `sire` in the `requirements.txt` file.

@msuruzhon: I've also added you as a reviewer for this PR since it touches many files within the Exscientia Sandpit. These shouldn't change functionality, only updating the import structure to...

Just posting a TODO list for myself for next week: * [x] Re-pickle objects for SOMD pert file regression test. (Could also use `save/read-PerturbableSystem` with files instead. * [x] Update...

Okay, having re-worked the tests for the SOMD pert file setup to use files rather than pickled objects I have discovered an issue with the new Sire search functionality. When...

I see the issue. We are now passing the result of a `Select` operation to `BioSimSpace._SireWrappers.SearchResult`, not a `SelectResult` object. This means that using `__getitem__` on the result extracts items...

You can fix things by wrapping the output of `Select` in a `Sire.Mol.SelectResult` object before passing to `BioSimSpace._SireWrappers.SearchResult`. This reproduces the old behaviour and things now pass. However, I don't...