Light refactor to improve development

[JustinBakerMath]

PR aimed at improving signatures and variable names to enhance model development.

• Signature change: Base.__init__(input_args, conv_args, ...) requires arguments to be specified in the input to the base class. This enables better wrapper development by instantiating self.input_args, self.conv_args among all classes inheriting from Base. 1
• Note: this will automatically handle edge_attr adding to the arguments if use_edge_attr is true 2.
• Function change: _conv_args has been changed to _embedding to handle embedding of equivariant information. This is inline with the recent changes in PAINN and fits closely to the actual operations of this function. 3
• Variable change: x, pos to inv_node_feat, equiv_node_feat. The original architectures treated x as invariant information and pos as equivariant information. To improve the transparency of these variable names they have been adjusted. 4
• Note: as a consequence, many architectures can be abstracted to Base e.g. PAINN and PNAEq now share the same forward call as Base. 5

[RylieWeaver]

@JustinBakerMath

I've cloned and working on revising the incorporating the MACEStack. It looks like I have commit ability to your branch here. Do you have a preference for me PR'ing to your branch or directly committing is fine?

[JustinBakerMath]

@JustinBakerMath

I've cloned and working on revising the incorporating the MACEStack. It looks like I have commit ability to your branch here. Do you have a preference for me PR'ing to your branch or directly committing is fine?

I am ok with whatever your preference is. It makes sense to add it here.

[RylieWeaver]

@JustinBakerMath @ArCho48

Thanks for yalls patience, I need to polish up MACE in other ways but it's best to leave that to do separate PR. Assuming MACE passes the checks, I believe it's integrated into the format here.

[RylieWeaver]

@JustinBakerMath @ArCho48

Is there anything left to adjust before tagging Max?

[ArCho48]

Hi Rylie,

Please go ahead.

On Fri, Nov 1, 2024 at 6:03 PM RylieWeaver @.***> wrote:

@JustinBakerMath https://github.com/JustinBakerMath @ArCho48 https://github.com/ArCho48

Is there anything left to adjust before tagging Max?

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