biodivine-aeon 1.1.2

Python bindings for the tool AEON.

Biodivine/AEON.py

AEON.py now finally has API documentation! You can learn more about the individual methods and classes here.

AEON.py provides Python bindings for the internal and experimental functionality of the tool AEON. You can use it to perform analysis of Boolean networks with symbolic (BDD-based or solver-based) methods. In particular, AEON.py supports:

• Classical and partially specified Boolean networks (i.e. with missing or partially unknown update functions).
• Major network formats like .sbml and .bnet, including model validation.
• Competitive symbolic methods for:
  • Attractor detection.
  • Fixed-point enumeration.
  • Minimal/maximal trap space enumeration.
• Symbolic (H)CTL model checking and parameter synthesis.
• Control/reprogramming methods.
• Arbitrary symbolic operations on sets of Boolean states/space/functions represented through BDDs.

Installation

The package is available through PyPI for all major operating systems (Windows, Linux and macOS). To install it, you can simply run:

pip install biodivine_aeon

AEON.py is also available through conda and the CoLoMoTo Docker environment.

Citation

If you used AEON.py for some academic work, we'd be very happy if you could cite it using the following publication:

Beneš, N., Brim, L., Huvar, O., Pastva, S., Šafránek, D., & Šmijáková, E. (2022). 
AEON. py: Python library for attractor analysis in asynchronous Boolean networks. 
Bioinformatics, 38(21), 4978-4980.

Documentation

We also provide some simple scripts for performing common tasks in the example/scripts folder. However, these by far do not cover everything that is supported by AEON.py.

The documentation of the AEON.py API is available here. It should describe the functionality of all the classes/methods, but it currently does not provide self-contained examples.

For that, we recommend the Jupyter notebooks available in the examples directory:

• There are three non-trivial case studies using AEON.py for analysing attractor and phenotype bifurcations in real-world Boolean networks.
• There are several "workflow" examples. Some are focused on a specific task (e.g. attractor or fixed-point detection) while others provide a general "overview" of a particular topic ( like BDDs and symbolic algorithms in general).

Additionally, the manual of the standalone AEON tool can be helpful to understand some of the high-level concepts related to partially specified Boolean networks (both classical and partially specified).

Development instructions

To build AEON.py from source, you generally need to follow the guides/instructions available for the maturin tool. However, since some of the functionality in AEON.py requires the Z3 solver, the process is slightly more error-prone, as it also involves C dependencies, not only pure Rust (this also complicates builds on Apple Silicon and more exotic CPUs).

Local builds

To build and test AEON.py locally, you can generally follow the official instructions for building packages using maturin. However, you have two options for integrating with Z3: either as a static or as a dynamic library.

• Using static integration is more "stable" since the library will use a known version of Z3 tested by us. However, Z3 will need to be built during the first compilation, which can take ~30min (subsequent builds should be faster thanks to the build cache). You can also encounter build errors if there are issues with your C/C++ toolchain. To use the static linking method, you'll need to add extra commandline arguments when building the library (see below).
• Dynamic integration uses the version of Z3 installed on your system. As such, the compilation is faster since there's no need to build Z3. However, we do not guarantee that your installed version is compatible. Furthermore, you'll need to make sure your version is installed in such a way that it can be used as a dynamic library (the .h and .so/.dylib/.dll files are available in their respective include paths). Ideally, to use this approach, you should only need to install Z3 on your system using the official method (e.g. apt install z3, brew install z3, or use the official Windows installer).

In general, we recommend starting with dynamic linking, because if everything works, it is faster and easier. However, in case you run into trouble, static linking could be actually easier to debug, since it depends less on your actual configuration and is thus easier to reproduce across different machines. Similarly, it can be easier to use static linking on systems where Z3 is not available through an official installer or cannot be installed globally.

In any case, on linux, you'll need typical "essential" build tools like cmake and clang to even build the Z3 dependency, regardless of the linking process. On debian-ish distros, apt install build-essential cmake clang should be sufficient.

On Apple Silicon, dynamic linking for Z3 is currently not working out-of-the-box if you installed Z3 through brew, because the library files are not discoverable by clang by default. To fix this issue, you need to update CPATH and LIBRARY_PATH (use correct Z3 location based on your installed version):

export CPATH=$CPATH:/opt/homebrew/Cellar/z3/4.12.2/include          
export LIBRARY_PATH=$LIBRARY_PATH:/opt/homebrew/Cellar/z3/4.12.2/lib

To install a local version of AEON.py, you then simply need to follow the same steps outlined in the maturin tutorial:

• Install maturin (see here).
• Create a Python virtual environment for testing and activate it.
• [Dynamic linking] Run maturin develop to install a local version of AEON.py into this virtual environment.
• [Static linking] Run maturin develop --features static-z3 to do the same, but with a static version of Z3.

If the build passes, you should be able to use the library on your local machine. Feel free to also install Jupyter notebooks and test the library in the interactive environment (or on one of the examples).

Other tasks

After successfully running maturin develop, you can use pytest ./tests to execute a set of Python unit tests. Code coverage can be computed for these tests based on the official example. Basic type integrity of the tests can be also validated through mypy tests.

Similarly, you can generate documentation using pdoc by running python3 -m pdoc biodivine_aeon. This combines documentation in Rust comments with type aliases in biodivine_aeon/__init__.py.

Upgrading dependencies

Currently, there is no automated way of generating bindings for newly created (or updated) methods. As such, when upgrading a biodivine dependency, you should make sure to create/update bindings for all relevant methods.

As this is a rather error-prone process, we provide documentation that we use to track relevant API changes. You can find this documentation in the api-coverage folder. Please follow the instructions given in the README of this folder when upgrading a library dependency.

Furthermore, once you update the library bindings, you also need to manually update the python documentation. This documentation is stored in the api-docs folder.

Publishing

Finally, you may want to release an alpha/beta version of the library to test that everything is working correctly on all platforms (builds are notoriously finicky in these situations, since we essentially have to build for every platform and multiple versions of Python). Fortunately, the CI is set up to automatically build and publish the library on all relevant platforms every time a new tag is pushed.

Before you publish a new version, make sure that the build works at least on your own machine. Then, make sure to update the library versions in all the build files. Specifically, you should update the version in pyproject.toml (publishing on PyPI), cargo.toml (Rust crate version, not published at the moment), and conda/meta.yml (publishing on Anaconda).

Not everything is relevant for every publishing method, but it is generally a good idea to update all files to ensure consistency. For pyproject.toml and conda/meta.yml, you can use suffix aX to indicate that the version is an "alpha" version (e.g. 0.4.0a2). In Cargo.toml, you have to use -alphaX instead (e.g. 0.4.0-alpha2).

Finally, either create a new git tag and push it, or create a new GitHub release with the new tag. Ideally, the tag should be equivalent to the Rust crate version (e.g. 0.4.0-alpha2).

If the build fails, and you want to fix it, you can actually reuse the same tag: Once you've made the changes, delete the tag locally and push the change (this may need a force push, but since you are the only person using this tag, it should be ok). Then create the tag again and push it again. It should be also possible to overwrite the tag directly.

Once everything is working as expected, you can remove the alpha suffixes and properly release a new version (in which case, please include a detailed changelog in the release description on GitHub).