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About

readcon-core is the reference implementation of versioned .con / .convel. This stack puts CON everywhere: every optimizer, potential driver, analysis tool, campaign store, and ML hand-off that needs a durable atomic configuration with constraints, forces, and identity.

CON is human-readable and complete on one frame: cell, type-grouped coordinates, per-direction fixed masks, column-5 atom_id, optional per-atom sections (velocities, forces, energies, charges, spins, magmoms), and JSON metadata (spec v2–v3, docs/orgmode/spec.org). That payload is why saddle, dimer, and NEB codes already work on CON; the library exists so the rest of the atomistic stack adopts the same file.

Layer	Role in spreading CON
Spec + hot path	Spec v3 parse/write, `validate`, units, `sections`, SoA, Cachegrind CI
Hourglass ABI	C / C++ / Python / Julia / Fortran (`rkr_*`): link CON into any language
Device / ML hand-off	DLPack (optional CUDA); optional metatensor `TensorBlock` without leaving CON authority
Ingress	Chemfiles import/selection: foreign structures into CON
Campaigns	`index_proj` + readcon-db (`cargo add` / `pip install`; docs · docs.rs)

Already on that path: rare-event clients, rgpot, rgpycrumbs, ASE adapters, amsel, campaign stores, and anything that takes DLPack or metatensor blocks.

Rust rewrite of readCon. Chemfiles owns format diversity at the edge; this crate owns CON fidelity on the wire and in memory.

Measurements: Cachegrind I-refs (examples/cachegrind_harness.rs); Python ASV + spyglass on PRs (benchmarks/); CON peers via benches/compare_readers.py (and other scripts under benches/). See docs/orgmode/benchmarks.org.

Features

CON and convel: Coordinates; optional sections declared in sections (velocities, forces, energies, charges, spins, magmoms). Velocities also auto-detect on legacy .convel without a sections key.
Lazy iteration: ConFrameIterator; next_with_raw_span keeps the on-disk blob for corpus ingest.
Hot path: fast-float2, memmap2, Cachegrind-tracked scenarios.
Parallel frames: Rayon behind the parallel Cargo feature.
Bindings: Python (PyO3), Julia (ccall), C (shipped header), C++ (RAII header), Fortran (fpm); hourglass ABI patterned on metatensor.
Metadata helpers: Typed energy, frame_index, time, timestep, neb_bead, neb_band across bindings; raw JSON still available.
Validation: validate=true enforces finiteness, reserved keys, geometry, labels, symbols, section presence, identity columns.
Fidelity: atom_id, per-direction fixed masks, and declared optional sections round-trip through the core reader/writer.
Campaigns: Pair with readcon-db (CON-text indexes, dedup, multi-reader; docs · docs.rs).
RPC: Cap'n Proto behind the rpc feature.

Migrate onto CON

Why switch: use a real frame API and multi-language library instead of hand-rolling XYZ and a private atoms object.

API: parse/write, builders, metadata, validation, compression, lazy multi-frame iteration
Payload: constraints, atom_id, optional sections, versioned JSON on one frame
Selection: select_atoms / rkr_frame_select (name H, bonds/angles when topology is present)
Languages: hourglass rkr_* in Fortran / C / C++ / Python / Julia / Rust (same semantics when you add a language)
Campaigns: readcon-db on CON text (energy / formula / sections, dedup, multi-reader; docs · docs.rs)
Plotting: chemparseplot (+ rgpycrumbs) on the same files
Measurements: Cachegrind I-refs; PR ASV + spyglass; peer scripts in benches/ — benchmarks.org

foreign → CON (needs --features chemfiles)

cargo run --release --features chemfiles -- convert structure.xyz structure.con

Python (readcon-chemfiles or maturin --features python,chemfiles)

python -c "import readcon; readcon.convert_to_con('structure.xyz','structure.con')"

How-to: docs/orgmode/migrate.org. Chemfiles path (CI-run): chemfiles-notebook. Campaigns: readcon-db docs · docs.rs/readcon-db. Plotting: chemparseplot.

Install

Language	Install	Destination
Rust	`cargo add readcon-core`	docs.rs
Python	`pip install readcon`	PyPI
Python + chemfiles	`pip install readcon-chemfiles`	PyPI
Campaign store	`cargo add readcon-db` / `pip install readcon-db`	docs · docs.rs
Julia	`julia --project=julia/ReadCon -e 'using Pkg; Pkg.instantiate()'`	bindings
C / C++ CMake	`FetchContent` / `find_package(readcon-core)` (cxx tarball)	headers + `libreadcon_core` + `readcon-core.pc`
C / C++ Meson	`dependency('readcon-core')` (wrapdb / wrap-file)	same
C / C++ cargo-c	`cargo cinstall --release --prefix /usr/local`	same

The C/C++ headers are shipped (include/readcon-core.h). cbindgen is a maintainer tool, not a consumer dependency. C99 (readcon-core.h) or C++17 (readcon-core.hpp) compiler. FetchContent URL: readcon-core-cxx-$VERSION.tar.gz on the GitHub Release. Full matrix: getting-started.

Tutorial

One Good Tutorial (Diátaxis): install, read a multi-frame fixture, inspect atom_id, write a round-trip, build a frame with energy. Full steps: docs/orgmode/tutorial.org (or the published HTML tutorial page).

Short Python path from the repository root:

import readcon

for frame in readcon.iter_con("resources/test/tiny_multi_cuh2.con"):
    print(frame.cell, len(frame), frame.energy)

frames = readcon.read_con("resources/test/tiny_multi_cuh2.con")
readcon.write_con("out.con", frames)

atoms = [readcon.Atom("Cu", 0.0, 0.0, 0.0, atom_id=0, mass=63.546)]
frame = readcon.ConFrame(cell=[10.0, 10.0, 10.0], angles=[90.0, 90.0, 90.0], atoms=atoms)
frame.set_energy(-42.5)
frame.write_con("built.con")

Rust smoke (same fixture):

cargo run --example rust_usage -- resources/test/tiny_multi_cuh2.con

Other languages and task recipes: docs/orgmode/howto.org. Conversion from XYZ/PDB/GRO: chemfiles-tutorial.

Design Decisions

Lazy parsing: ConFrameIterator parses one frame at a time for large trajectories.
Hourglass FFI: shipped C header plus a hand-written C++ RAII wrapper, same pattern as metatensor. CMake FetchContent, Meson wrap, and readcon-core.pc do not run cbindgen.

FFI Layer

Two exposure modes:

Opaque handles (RKRConFrame*): client calls Rust accessors (rkr_frame_get_header_line, …). Hides layout; ABI can evolve behind the handle.
Transparent #[repr(C)] extract (rkr_frame_to_c_frame → CFrame): client owns a flat atom table for hot loops and frees it with free_c_frame.

Specification

See docs/orgmode/spec.org (or the published HTML build) for the full specification. A summary follows.

CON format

A 9-line header (comments, cell dimensions, cell angles, atom type/count/mass metadata)
Line 2 is reserved for spec-v2 JSON metadata
Per-type coordinate blocks (symbol, label, atom lines with x y z fixed atomID)
Optional spec-v2 sections and validate metadata for declared per-atom sections and strict validation
Multiple frames are concatenated directly with no separator

convel format

Same as CON, with an additional velocity section after each frame's coordinates:

A blank separator line
Per-type velocity blocks (symbol, label, atom lines with vx vy vz fixed atomID)

Capabilities

Area	Surface
Payload	Constraints, `atom_id`; optional velocities / forces / energies / charges / spins / magmoms; versioned JSON
Languages	One `rkr_*` surface for Fortran / C / C++ / Python / Julia
Spec	v2–v3, `validate=true`, declared sections (including optional physics blocks above), units (v3)
Tensors	DLPack; optional metatensor `TensorBlock`
Campaigns	`index_proj` + readcon-db (docs · docs.rs)
Import	Optional chemfiles → CON
Measurements	Cachegrind I-refs; PR ASV + spyglass; `benches/compare_readers.py`

Predecessor: readCon.

Citation

If you use readcon-core in academic work, please cite it via the metadata in CITATION.cff. The Zenodo DOI tracks the latest release.

License

MIT.

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readcon 0.14.4

Table of Contents

About

Features

Migrate onto CON

foreign → CON (needs --features chemfiles)

Python (readcon-chemfiles or maturin --features python,chemfiles)

python -c "import readcon; readcon.convert_to_con('structure.xyz','structure.con')"

Install

Tutorial

Design Decisions

FFI Layer

Specification

CON format

convel format

Capabilities

Citation

License

Project links

Key dates

1 maintainer

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BLAKE2b-256	`c9bf2311ba2752a959c5e530def2335998291dae38463183202213e1090fc924`

Algorithm	Hash digest
SHA256	`2f36d5d23ebd98697d88e96375f0ebbc07572263099419538dd24534e5fbfce4`
MD5	`abb2c3235588bbcd0154f229aa1bdda5`
BLAKE2b-256	`3e3b5f3bb3daade3ac478a24d1d889e8e7b8d17db1ff01b8545595282c50b16d`

Algorithm	Hash digest
SHA256	`4db867165aa0c16b4fdf0d4395e1b7e208a78f79901d758cad64e017a7dc9779`
MD5	`2fb135f44c9cc9fdee163c1196ec156b`
BLAKE2b-256	`421aa665265a7b3d91245c3423f1ca10f2f770cb8991e49ad34ee4f8abd943f3`

Algorithm	Hash digest
SHA256	`76fa6b7a39bcb68a2a31eb924c5dc664350baf6ddede404364696c99f31bfd6d`
MD5	`c7fe895b431214ddcab0b446e373e386`
BLAKE2b-256	`91cba5d6b0974bee2e9489f3e4260e84af2f304e5a0d708f0be1ffa253ff1837`

Algorithm	Hash digest
SHA256	`2027ec4096b028c9c6533bf463cc7be2b0567eee6711d6af7fa8c0916af8d97c`
MD5	`6302d49ae16474255f2654df936658e1`
BLAKE2b-256	`3933e785e0b0d44f8679a32e873f8bfecf9e96454b722ca961a465209969f46b`

Algorithm	Hash digest
SHA256	`5cd1bf4151d788ea5ecc0dc0b38503fb68238a52f983eee0ed8128f3a73c868b`
MD5	`51d9c3cd3d10a7790c8b2e52b9d6ecde`
BLAKE2b-256	`d54b4148506237c61a530d0012137f2d25c120d5e6e44a84f8a7b9e0f069bc80`

Algorithm	Hash digest
SHA256	`498d069f067741373fc069ff9b5b291dca9dbe1be6a7f41f1b0c9ec04d5310f3`
MD5	`b3e3c3b19cbf43a52e194d3abfc200fa`
BLAKE2b-256	`96b57c809d4c797ecc764fa0bb314103ed8ca59c645d8737238d5c52e8bc822c`

Algorithm	Hash digest
SHA256	`a3c3e28a4d39c9b1c11213bc5f2ae0f012b37fdc07b61638e3275b73b88767f9`
MD5	`ddcd7a2c1f78926dd919f3f06d461f84`
BLAKE2b-256	`1da14ad0318b866942436f6c64da39cede104c6cd1eb94e4a08529a4925fa4a5`

Algorithm	Hash digest
SHA256	`b751bf5ba7e64a1e41c857f32b89851688d474b63b66bebeff06db6298d03941`
MD5	`74080102e868cf4398655ef5774b3dc2`
BLAKE2b-256	`1f39cca68ec45cd5e277d8f7b8c4ff86f2c6ea99c5e633e367831f1fe8e4dcf1`