tfep.utils.misc

Miscellanea utility functions.

Functions

atom_to_flattened(positions)	Compute a positions from standard atom to flattened format.
atom_to_flattened_indices(atom_indices[, ...])	Convert atom indices to the indices of the corresponding degrees of freedom in flattened format.
energies_array_to_tensor(energies[, ...])	Helper function to convert the a batch of energies from numpy array to PyTorch tensor.
ensure_tensor_sequence(x[, dtype])	If x is a sequence, return it as a torch.Tensor without copying the memory (if possible).
flattened_to_atom(positions[, space_dimension])	Compute a positions from flattened to standard atom format.
forces_array_to_tensor(forces[, ...])	Helper function to convert the a batch of forces from numpy array to PyTorch tensor.
remove_and_shift_sorted_indices(indices, ...)	Remove from indices the indices in removed_indices (by value).
temporary_cd(dir_path)	Context manager that temporarily sets the working directory.