Matthew Burman

[BUG] Trajectories are not properly stored after `mols.delete_all_frames()` is called.

23

**Describe the bug** When periodically deleting the frames contained in a system (as is done in SOMD2 when checkpointing), any trajectories contained in a system after calling `mols.delete_all_frames()` will only...

Alchemical Transfer Method

1

This PR adds functionality for creating, running and analysing RBFE calculations using the Alchemical Transfer Method (AToM). Functionality is contained in a pair of key locations and is as follows:...

Fix for issue #397

1

Fix for issue #397 . This fix ensures that each node input file has a unique identifier, preventing conflicts when multiple node instances are running simultaneously. Fix for the output...

[BUG] Nodes fail to run in interactive sessions when using custom output names

2

**Describe the bug** Using the `file_prefix` argument in `node.validate` , then attempting to run the node within an interactive session with `BSS.Node.run` causes the following exeption: FileNotFoundError: [Errno 2] No...