Add new features to the ligand dissociation module

[BvB93]

XYn dissociation
X: Core atom (e.g. Cd)
Y: Ligand (e.g. acetate)
n: The number of ligands (e.g. 2)

• Implement the construction of XYn when n != 2.
• Allow X to be a molecule and not just an atom.
• Use radial distribution functions to determine whether or not X is located on the surface.
• Provide users the ability to perform a XYn search based on core atoms (X) rather than ligands (Y).
• Ligand Dissociation Energies Workflow with restart feature from Noodles.
• Provide users the capability to perform a dry run.

[BvB93]

Addition:

• Provide users the ability to perform a XYn search based on core atoms (X) rather than ligands (Y)

[BvB93]

Note to self: Clean up the code
See nlesc-nano/CAT#35.

[BvB93]

Implemented: Provide users the ability to perform a XYn search based on core atoms (X) rather than ligands (Y)

[BvB93]

n = 0 is now an accepted argument for constructing XYn

[BvB93]

Implemented in 79fa320:

• Implement the construction of XYn when n != 2
• Allow X to be a molecule and not just an atom

[BvB93]

Implemented in b985631:

• Use radial distribution functions to determine whether or not X is located on the surface.

[BvB93]

Results from previous jobs are now automatically loaded if a job quits unexpectedly.
See Rerun prevention