Source code for tensorial.gcnn.keys

from typing import Final

POSITIONS: Final[str] = "positions"

FEATURES: Final[str] = "features"
ATTRIBUTES: Final[str] = "attributes"

RADIAL_EMBEDDINGS: Final[str] = "radial_embeddings"

# [n_edge, 3] tensor of displacement vectors associated to edges
EDGE_VECTORS: Final[str] = "edge_vectors"
# An [n_edge] tensor of the lengths of EDGE_VECTORS
EDGE_LENGTHS: Final[str] = "edge_lengths"
# An [n_edge, 3] tensor containing
EDGE_CELL_SHIFTS: Final[str] = "edge_cell_shifts"

# The unit cell matrix
CELL: Final[str] = "cell"
# Periodic boundary conditions
PBC: Final[str] = "pbc"
# A species (or type) integer
SPECIES: Final[str] = "species"
# Used when padding graphs to indicate nodes, edges or graphs that are just there for padding
# (value is False)
MASK: Final[str] = "mask"




def predicted(key: str, delimiter: str = "_") -> str:
    """Helper to create a 'predicted' key."""
    return delimiter.join(["predicted", key])