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By contributing to featomic, you accept and agree to the following terms and conditions for your present and future contributions submitted to featomic. Except for the license granted herein to featomic and recipients of software distributed by featomic, you reserve all right, title, and interest in and to your contributions.

Code of Conduct

As contributors and maintainers of featomic, we pledge to respect all people who contribute through reporting issues, posting feature requests, updating documentation, submitting merge requests or patches, and other activities.

We are committed to making participation in this project a harassment-free experience for everyone, regardless of level of experience, gender, gender identity and expression, sexual orientation, disability, personal appearance, body size, race, ethnicity, age, or religion.

Examples of unacceptable behavior by participants include the use of sexual language or imagery, derogatory comments or personal attacks, trolling, public or private harassment, insults, or other unprofessional conduct.

Project maintainers have the right and responsibility to remove, edit, or reject comments, commits, code, wiki edits, issues, and other contributions that are not aligned to this Code of Conduct. Project maintainers who do not follow the Code of Conduct may be removed from the project team.

This code of Conduct applies both within project spaces and in public spaces when an individual is representing the project or its community.

This Code of Conduct is adapted from the Contributor Covenant, version 1.1.0, available at https://contributor-covenant.org/version/1/1/0/

Getting involved

Contribution via merge requests are always welcome. Source code is available from Github. Before submitting a merge request, please open an issue to discuss your changes. Use the only main branch for submitting your requests.

Required tools

You will need to install and get familiar with the following tools when working on featomic:

  • git: the software we use for version control of the source code. See https://git-scm.com/downloads for installation instructions.
  • the rust compiler: you will need both rustc (the compiler) and cargo (associated build tool). You can install both using rustup, or use a version provided by your operating system. We need at least Rust version 1.74 to build featomic.
  • Python: you can install Python and pip from your operating system. We require a Python version of at least 3.6.
  • tox: a Python test runner, cf https://tox.readthedocs.io/en/latest/. You can install tox with pip install tox.

Additionally, you will need to install the following software, but you should not have to interact with them directly:

  • cmake: we need a cmake version of at least 3.10.
  • a C++ compiler we need a compiler supporting C++11. GCC >= 5, clang >= 3.7 and MSVC >= 15 should all work, although MSVC has not been tested yet.

Getting the code

The first step when developing featomic is to create a fork of the main repository on github, and then clone it locally:

git clone <insert/your/fork/url/here>
cd featomic

# setup the local repository so that the main branch tracks changes in
# the original repository
git remote add upstream https://github.com/metatensor/featomic/
git fetch upstream
git branch main --set-upstream-to=upstream/main

Once you get the code locally, you will want to run the tests to check everything is working as intended. See the next section on this subject.

If everything is working, you can create your own branches to work on your changes:

git checkout -b <my-branch-name>
# code code code

# push your branch to your fork
git push -u origin <my-branch-name>
# follow the link in the message to open a pull request (PR)

Running tests

Continuous Integration pipeline is based on cargo. You can run all tests by

cd <path/to/featomic/repo>
cargo test  # or cargo test --release to run tests in release mode

These are exactly the same tests that will be performed online in our Github CI workflows. You can also run only a subset of tests with one of these commands:

  • cargo test runs everything
  • cargo test --package=featomic to run the main tests;
    • cargo test --test=run-cxx-tests will run the unit tests for the C/C++ API. If valgrind is installed, it will be used to check for memory errors. You can disable this by setting the FEATOMIC_DISABLE_VALGRIND environment variable to 1 (export FEATOMIC_DISABLE_VALGRIND=1 for most Linux/macOS shells);
    • cargo test --test=check-cxx-install will build the C/C++ interfaces, install them and the associated CMake files and then try to build a basic project depending on this interface with CMake;
  • cargo test --package=featomic-torch to run the C++ TorchScript extension tests only;
    • cargo test --test=run-torch-tests will run the unit tests for the TorchScript C++ extension;
    • cargo test --test=check-cxx-install will build the C++ TorchScript extension, install it and then try to build a basic project depending on this extension with CMake;
  • cargo test --package=featomic-python (or tox directly, see below) to run Python tests only;
  • cargo test --lib to run unit tests;
  • cargo test --doc to run documentation tests;
  • cargo bench --test compiles and run the benchmarks once, to quickly ensure they still work.

You can add some flags to any of above commands to further refine which tests should run:

  • --release to run tests in release mode (default is to run tests in debug mode)
  • -- <filter> to only run tests whose name contains filter, for example cargo test -- spherical_harmonics

Also, you can run individual python tests using tox if you wish to test only specific functionalities, for example:

tox -e lint  # code style
tox -e all-deps  # python tests with all dependencies
tox -e min-deps  # python tests with minimal dependencies
tox -e examples  # python tests of examples
tox -e build  # python packaging
tox -e format  # format all files

The latter command tox -e format will use tox to do actual formatting instead of just testing it.

Inspecting Python code coverage

The code coverage is reported at codecov. You can also inspect the coverage locally. To get the full coverage first combine all reports and open produced html file in a browser

tox
coverage combine --append \
    ./.coverage \
    ./python/featomic-torch/.coverage
coverage html
firefox htmlcov/index.html

Writing your own calculator

For adding a new calculator take a look at the tutorial for adding a new calculator.

Contributing to the documentation

The documentation of featomic is written in reStructuredText (rst) and uses sphinx documentation generator. In order to modify the documentation, first create a local version on your machine as described above. Then, build the documentation:

tox -e docs

You can then visualise the local documentation with your favourite browser (here Mozilla Firefox is used)

firefox docs/build/html/index.html