readcon

core / CON I/O

Reference reader and writer for versioned CON checkpoints: cell, per-direction constraints, atom identity, optional forces.

readcon-core

Rare-event codes already checkpoint on CON. This library is the formal spec and the shared rkr_* ABI so Fortran, C, C++, Python, Julia, and Rust read and write the same file everywhere. Optional chemfiles conversion brings XYZ, PDB, and GRO in; DLPack and metatensor export the same arrays out. readcon-db indexes CON corpora.

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==0.16.1'          # Python CON I/O
# pip install 'readcon-chemfiles==0.16.1'  # + foreign -> CON
cargo add readcon-core@0.16.1          # Rust
# cargo add readcon-db / pip install readcon-db

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: XYZ, PDB, or GRO into a CON frame.

Tutorial: first CON checkpoint

Read a fixture, inspect the cell, write 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 to CON without writing a reader per format.

Convert other formats into CON
Spec and 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