utils

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Generic, reusable database helpers that are not tied to a specific Database subclass.

Includes tools for loading and exporting databases in EXTXYZ format, and for auto-detecting standard database key names (e.g. species, coordinates, energy, forces, cell) from a dictionary of arrays.

Module Attributes

BUILTIN_AUTO_KEYSETS

Built-in key name sets for auto-detection, searched when auto_detect_key is given a hint instead of a keyset.

Functions

auto_detect_key(keys, keyset_or_hint[, required])	Auto-detect a database key from a set of possible names using case-insensitive matching.
load_database(data_file[, seed, ...])	Load a database with a consistent interface, dispatching on data_file:
write_extxyz(database, filename[, ...])	Write a hippynn Database to an EXTXYZ file using ASE.