I/O Checks: Shape

I/O Checks: Shape#

This module contains shape checkers for the inputs passed to the reader/writer.

tad_mctc.io.checks.shape.shape_checks(numbers, positions, allow_batched=True)[source]#

Check the shapes of the numbers and positions tensors. This explicitly checks for non-batched tensor shapes (batched tensors throw errors).

Parameters:

  • numbers (Tensor) – A 1D tensor containing atomic numbers or symbols.

  • positions (Tensor) – A 2D tensor of shape (nat, 3) containing atomic positions.

Returns:

True if the shapes are correct.

Return type:

bool

Raises:

ValueError – If the shapes of both tensors are inconsistent, the last dimension of the positions tensor is not 3 (cartesian directions), the numbers tensor has not one dimension, or the positions tensor has not two dimensions.

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