volpatto / optima

A C++/Python library for numerical optimization calculations

Overview

Optima is a general-purpose C++/Python library for solving linear and non-linear constrained optimization problems.

Optima is still under development and its API can change at any time. At the moment, Optima is mainly used in Reaktoro for minimization computations related to chemical equilibrium calculations. A documentation webpage for Optima is still missing to demonstrate all its use cases, which shall be implemented in the coming months.

Installing

Installing Optima is relatively easy as shown below.

git clone https://github.com/reaktoro/optima
cmake -P optima/install

The above commands will:

1. download the source code from its GitHub repository into a directory called optima;
2. configure the build and installation process;
3. build the C++ library and the Python package in the directory optima/build; and
4. install the C++ header files, C++ library and Python package in optima/build/install.

Parallel build. The above build operation is performed in parallel. For repeated build operations, it is recommended to have ccache installed for blazing-fast rebuilds.

The previous commands have the following dependencies:

• git
• cmake (v3.14+)
• pybind11 (v2.5+)

Ignoring Python bindings. To disable the build of the Python bindings of the C++ components of Optima, and also its Python package optima, use the following install command instead:

cmake -DPYTHON=OFF -P optima/install

Customizing build directory. By default, Optima is built in a directory called build inside the optima directory. This is the directory where git downloaded the source code into. Use the -DBUILD_PATH=path argument to specify a different build directory:

cmake -DBUILD_PATH=path/to/build -P optima/install

Customizing install path. Use the -DPREFIX=path argument to specify a different installation directory (use a global path, not relative):

cmake -DPREFIX=/usr/local -P optima/install

Customizing build type. By default, Optima is compiled in Release mode. Use the -DBUILD_TYPE=mode argument to set one of the following modes Debug, Release, MinSizeRel, RelWithDebInfo:

cmake -DBUILD_TYPE=Debug -P optima/install

What have been installed? You should find the C++ header files of Optima under the include directory and the compiled C++ Optima library under lib. The Python package optima should be located under lib/python3.x/site-packages, provided it was considered during the building step. In the previous path, replace x by the minor version of your Python executable.

For more options on how to customize the installation process, check the installation summary printed at the end of the command.

Testing

Optima relies on its Python package optima and on pytest for testing purposes. Thus, ensure the Python bindings of Optima have been built before you proceed to the step below!

Before executing the tests, ensure the environmental variable PYTHONPATH contains the path to Python package optima:

export PYTHONPATH=path/to/optima/build/install/lib/python3.x/site-packages/

Be carefull here! The path above must be a global path, not a relative one. Don't forget also to change python3.x by python3.7, python3.8, or whatever python version you have.

To execute all tests, do:

cd optima
pytest .

Contact

Use the following channels of communication for contact:

• Use Gitter for questions, discussing a feature request, feedback, etc.
• Use GitHub Issues for reporting bugs and other issues.

License

Copyright © 2020 Allan Leal

Optima is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version.

Optima is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details.