With Package Managers

The easiest way to directly install 13CFLUX is via Python package managers. This is the preferred way for everyone, who seeks out to use 13CFLUX for low to medium complex (¹³C-)MFA. We currently recommend to use the Python Package Index (PyPI) with pip for the installation. Note that installation of 13CFLUX via package managers is currently only supported for Linux systems.

Since the front for ipopt, cyipopt, does not install the low-level C++ code that is require to run optimizations, ipopt has to be first installed either manually (see this comprehensive guide) or via conda by

conda install -c conda-forge cyipopt

Then, 13CFLUX can be installable by

pip install x3cflux

If error messages indicate that cyipopt is incapable to find its C++ counterpart, include the directory containing the ipopt libraries in the PKG_CONFIG_PATH during install and to RPATH during runtime.