Crate readcon_db 

Embedded CON/convel corpus on LMDB (Heed) with non-SQL selection and xxHash3 exact match.

Optional python feature builds PyO3 bindings. C ABI is always compiled into cdylib/staticlib (src/ffi.rs).

Modules

ffi

C ABI for readcon-db (always linked into cdylib/staticlib).

Structs

ConCorpus

ContentHash

xxHash3 128-bit content fingerprint (exact match / dedup).

CookedSoa

Decoded cooked numerics (always f64 for v1).

FrameKey

Select

Non-SQL selection builder (ASE.db-competitive campaign filters via secondary indexes).

ShardManifest

ShardedConCorpus

Multi-shard campaign corpus: root/shard_XXXX/ each holds an independent ConCorpus.

Enums

CorpusExportKind

Exportable corpus layout kinds for analysis handoff.

Error

Constants

DEFAULT_N_SHARDS

Default shard count for HPC campaign roots (power of two aids routing).

Functions

composition_formula

Canonical formula string — delegated to readcon_core::index_proj (single encoding). Canonical multiset formula: sorted non-empty Sym:count joined by |. Example: Cu₂H₂ → Cu:2|H:2. Shared with campaign idx_formula keys.

frame_cell_volume

Cell volume: prefer lattice determinant; else triclinic from boxl + angles (degrees).

frame_fmax

Euclidean max ||F_i|| over atoms with force data; None if no forces.

frame_total_mass

Total mass = Σ masses_per_type[i] * natms_per_type[i] (all finite).

hash_frame_bytes

Hash canonical frame blob bytes (UTF-8 CON text as stored).

join_corpus_dirs

Join any set of single-env corpus directories into one destination (traj_id must be unique).

species_counts_from_symbols

Canonical formula string — delegated to readcon_core::index_proj (single encoding). Species multiset from atom symbols (non-empty only), sorted by symbol.

write_frame_extxyz

Write one frame as ASE-compatible extxyz (Lattice, Properties, energy/forces in info/arrays).

write_frames_extxyz

Type Aliases

FrameIdx

Zero-based frame index within a trajectory.

Result

TrajId

Stable trajectory identifier (user-assigned).