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nlesc-nano / auto-FOX

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
GNU Lesser General Public License v3.0
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ENH: Allow users to specify unique settings for each PES-Averaged ARMC molecule #171

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

For example:

job:
    molecule: 
        - mol1.xyz
        - mol2.xyz
    md_settings:
        template: qmflows.templates.md.specific.cp2k_mm
        settings:
            - input: ... # Settings for molecule #1
            - input: ... # Settings for molecule #2
BvB93 commented 3 years ago

Note that while multiply settings can now be specified, only a single template may be provided.