Getting started

Tip

Install here, then take the Tutorial — your first CON checkpoint (One Good Tutorial). Conversion from XYZ/PDB/GRO is a separate path: Convert other formats into CON.

Install

Pick one language. Version pins match this tree (0.14.1).

Python — CON I/O

pip install 'readcon==0.14.1'

Python — CON I/O plus format conversion

pip install 'readcon-chemfiles==0.14.1'
# do not also install lean readcon in the same venv

Rust — CON I/O

cargo add readcon-core

Rust — with conversion

cargo add readcon-core --features chemfiles

Campaign store (readcon-db)

Separate package; CON text stays authoritative.

cargo add readcon-db
# or: pip install readcon-db

Julia

From a checkout of this repository:

julia --project=julia/ReadCon -e 'using Pkg; Pkg.instantiate()'

Language API notes: Language bindings.

Fortran / C / C++

Headers in include/ are shipped. cbindgen is not required. CMake FetchContent / find_package(readcon-core), Meson dependency('readcon-core'), or pkg-config --libs readcon-core after a prefix install. The cxx tarball on the GitHub Release is readcon-core-cxx-$VERSION.tar.gz.

include(FetchContent)
FetchContent_Declare(
  readcon-core
  URL https://github.com/lode-org/readcon-core/releases/download/v0.14.1/readcon-core-cxx-0.14.1.tar.gz
  URL_HASH SHA256=<sha256 from the .sha256 sidecar on the GitHub Release>
)
FetchContent_MakeAvailable(readcon-core)
target_link_libraries(app PRIVATE readcon-core::shared)

readcon_dep = dependency('readcon-core')

From a git checkout:

cmake -S . -B build -DCMAKE_INSTALL_PREFIX=$PWD/prefix
cmake --build build && cmake --install build
export PKG_CONFIG_PATH=$PWD/prefix/lib/pkgconfig
pkg-config --cflags --libs readcon-core

#+end_src

Smoke test

From the repository root (fixtures live under resources/test/):

import readcon
frame = readcon.read_first_frame("resources/test/tiny_cuh2.con")
print(frame.cell, len(frame))

use readcon_core::iterators::read_first_frame;
let frame = read_first_frame(std::path::Path::new("resources/test/tiny_cuh2.con"))?;
println!("{:?} {}", frame.header.boxl, frame.atom_data.len());

Where to go next

Documentation follows Diátaxis. Use one quadrant at a time.

Scope (map of the stack)

Library layout: Library architecture.