Construct quantum-dots with more than one type of ligand

nlesc-nano / CAT

A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.

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Construct quantum-dots with more than one type of ligand #91

Open BvB93 opened 4 years ago

BvB93 commented 4 years ago

Construct quantum-dots with more than one type of ligand.
Initially these structures will not be supported for the Nano-CAT woorkflows. This might be changed at a later date.

BvB93 commented 4 years ago

Proposed syntax:

optional:
    core:
        symbol: 'Cl'

    qd:
        multi_ligand:
            f: [0.3, 0.2, 0.1, 0.05]
            mode: 'uniform'
            ligands:
                - 'OCCCCCCCCCC'
                - 'OCCCCCCC'
                - 'OCCCC'

and / or

optional:
    core:
        symbol: 'Cl'

    qd:
        multi_ligand:
            dummy: ['F', 'Br', 'I']
            ligands:
                - 'OCCCCCCCCCC'
                - 'OCCCCCCC'
                - 'OCCCC'

BvB93 commented 4 years ago

Implementation of the dummy-based approach is progressing nicely, the subset-based approach will likelly be implemented the patch afterwards.

BvB93 commented 4 years ago

Implemented the dummy-based approach in https://github.com/nlesc-nano/CAT/pull/92.