Code

Add EMLE base model#29

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lohedges merged 39 commits intomainchemle/emle-engine:mainfrom feature_basechemle/emle-engine:feature_baseCopy head branch name to clipboardOct 22, 2024

+940-580

Commits

Commits on Oct 20, 2024

• Import logger in models/_emle.py

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• Refactor EMLE._get_mu_ind to receive A_thole as argument

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• Move core EMLE model functionality to EMLEBase class

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• Cleanup to/cuda/cpu/double/float methods in EMLE and EMLEBase

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• Pass q_total as argument to EMLEBase.forward

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• Remove _gpr method from EMLE class

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• Refactor EMLEBase to work with batches

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• Refactor calculation of GPR coefficients (EMLEBase._get_c method)

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• Explicit k_Z/sqrtk variables for species/reference models

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• Remove ref_values tensors from buffers (never used)

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• Register buffer for Kinv (will be needed during training)

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• Typo

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• Move all parameters together, ensure same parameter shapes for species/reference models

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• Register trainable model parameters with nn.Parameter

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• Update EMLEBase.__init__ docstring

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• Fix nans in padded A_thole calculation

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• Fix species mapping for highest supported element

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Commits on Oct 21, 2024

• Fix padding in batched A_QEq matrix

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• Remove model parameters from buffers and to/cuda etc. methods

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• Typo

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• Fix mean GPR reference calculation

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• Cleanup

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• Redefine reference model to work as a correction to the species one

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• Fix auxiliary tensors created on wrong device

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Commits on Oct 22, 2024

• Blacken.

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• Float variable needs to be local.

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• Improve docstrings.

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• Fix padded coordinates mask.

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• Fix docstrings.

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• Fixes to allow TorchScript plus refactoring and input validation.

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• Remove unnecessary logging.

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• Add module attributes. [ci skip]

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• Fix overloaded module methods and k_Z buffer.

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• Fix types.

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• Docstring tweaks. [ci skip]

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• Clarify call to base EMLE model. [ci skip]

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• Clarify AEV member attribute that can be set by parent model. [ci skip]

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• Default to combined AEV model.

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• Make k_Z a torch parameter and fix module methods.

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