readcon

core · CON I/O

Put CON everywhere: multi-language checkpoints with constraints, forces, and atom identity.

Spec v2–v3 Hourglass ABI chemfiles → CON readcon-db ASV + Cachegrind

foreign file → ConFrame → .con · campaigns · optimizers

readcon-core

Versioned .con / .convel with a shared hourglass API (Fortran, C, C++, Python, Julia, Rust). Chemfiles lands foreign structures as CON; DLPack / metatensor hand off to ML; readcon-db stores campaign corpora as CON text (docs.rs).

Getting started · Tutorial — your first CON checkpoint · How-to — migrate a stack onto CON · The CON File Format Specification · Frequently Asked Questions · Performance Benchmarks

pip install 'readcon==0.14.0'          # Python CON I/O
# pip install 'readcon-chemfiles==0.14.0'  # + foreign → CON
cargo add readcon-core                 # Rust
# cargo add readcon-db / pip install readcon-db  # campaigns

Full matrix (Julia, C/Fortran, packages): Getting started.

Important

New here? → Getting started then Tutorial — your first CON checkpoint

Migrate a stack onto CON? → How-to — migrate a stack onto CON

Import into CON? → Convert other formats into CON · Org notebook Executable Chemfiles notebook

Format rules? → The CON File Format Specification · APIs? → Language bindings

Convert XYZ PDB or GRO into a CON frame

Conversion path — common structure formats into CON.

Tutorial — first CON checkpoint

One Good Tutorial: read, inspect, write, build a frame (Python).

Tutorial — your first CON checkpoint
How-to by language

Task recipes for Rust, Python, C, C++, Julia, Fortran.

How-to — CON I/O by language
Convert formats

XYZ, PDB, GRO → CON without writing a reader per format.

Convert other formats into CON
Spec & bindings

On-disk CON/convel rules and multi-language APIs.

The CON File Format Specification

Site map

Tutorials

How-to guides

Explanation

Reference

Project meta