C API reference

Rascaline offers a C API that can be called from any language able to call C functions (in particular, this includes Python, Fortran with iso_c_env, C++, and most languages used nowadays). Convenient wrappers of the C API are also provided for Python users.

The C API is implemented in Rust, in the rascaline-c-api crate. You can use these functions in your own code by installing the corresponding shared library and header, and then including rascaline.h and linking with -lrascaline. Alternatively, we provide a cmake package config file, allowing you to do use rascaline like this (after installation):

find_package(rascaline)

# add executables/libraries
add_executable(MyExecutable my_sources.c)
add_library(MyLibrary my_sources.c)

# Link to rascaline, this makes the header accessible
target_link_libraries(MyExecutable rascaline)

The functions and types provided in rascaline.h can be grouped in three main groups:

• Defining systems
• Dealing with calculators
• Miscellaneous