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Refactor MACE subclasses - reduce code duplication & clearer logic #97

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Refactor MACE subclasses - reduce code duplication & clearer logic #97

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Commits on Apr 1, 2023

  1. e0 calc

    @stenczelt
    stenczelt committed Apr 1, 2023
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  2. refactor of MACE so that ScaleShiftMACE is making use of inheritance 

    - extracted the layer calculations
- "ScaleShift" applied to non-duplicated layer calculation code
    @stenczelt
    stenczelt committed Apr 1, 2023
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  3. docstrings and variable names

    @stenczelt
    stenczelt committed Apr 1, 2023
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Commits on Apr 2, 2023

  1. Unified MACE, DipolesMACE, & EnergyDipolesMACE 

    - DipolesMACE & EnergyDipolesMACE inherit from MACE
- EnergyDipolesMACE accepting dict for forward pass + closer match to MACE class
- DipoleOnly versions of blocks added explicitly (to be refactored)
- JIT for DipolesMACE & EnergyDipolesMACE
    @stenczelt
    stenczelt committed Apr 2, 2023
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  2. cleaner mixin classes for models

    @stenczelt
    stenczelt committed Apr 2, 2023
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  3. refactor the non-high level model classes into a new file

    @stenczelt
    stenczelt committed Apr 2, 2023
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  4. easily added ScaleShiftEnergyDipoleMACE

    @stenczelt
    stenczelt committed Apr 2, 2023
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