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

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BvB93 opened this issue Mar 9, 2020 · 3 comments
Open

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

BvB93 opened this issue Mar 9, 2020 · 3 comments
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enhancement New feature or request

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@BvB93
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BvB93 commented Mar 9, 2020

  • 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 BvB93 added the enhancement New feature or request label Mar 9, 2020
@BvB93 BvB93 self-assigned this Mar 9, 2020
@BvB93
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BvB93 commented Mar 9, 2020

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
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BvB93 commented Mar 10, 2020

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

@BvB93 BvB93 mentioned this issue Mar 16, 2020
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BvB93 commented Mar 16, 2020

Implemented the dummy-based approach in #92.

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