diff --git a/AGENTS.md b/AGENTS.md new file mode 100644 index 000000000..d3e3bd150 --- /dev/null +++ b/AGENTS.md @@ -0,0 +1,95 @@ +Agent Contributor Guidelines and Information +============================================ + +Read the ``README.rst`` for an overview of libEnsemble. + +- libEnsemble uses a manager-worker architecture. Points are generated by a generator and sent to a worker, which runs a simulator. +- The manager determines how and when points get passed to workers via an allocation function. +- See ``libensemble/tests/regression_tests/test_1d_sampling.py`` for a simple example of the libEnsemble interface. + +Repository Layout +----------------- + +- ``libensemble/`` - Source code. +- ``/alloc_funcs`` - Allocation functions. Policies for passing work between the manager and workers. +- ``/comms`` - Modules and abstractions for communication between the manager and workers. +- ``/executors`` - An interface for launching executables, often simulations. +- ``/gen_classes`` - Generators that adhere to the `gest-api` standard. + Recommended over entries from ``/gen_funcs`` that perform similar functionality. +- ``/gen_funcs`` - Generator functions. Modules for producing points for simulations. +- ``/resources`` - Classes and functions for managing compute resources for MPI tasks, libensemble workers. +- ``/sim_funcs`` - Simulator functions. Modules for running simulations or performing experiments. +- ``/tests`` - Tests. + - ``/functionality_tests`` - Primarily tests libEnsemble code only. + - ``/regression_tests`` - Tests libEnsemble code with external code. Often more closely resembles actual use-cases. + - ``/unit_tests`` - Tests for individual modules. +- ``/tools`` - Tools. Misc functions and classes to ease development. +- ``/utils`` - Utilities. Misc functions and classes used internally by multiple modules. +- ``ensemble.py`` - The primary interface for parameterizing and running libEnsemble. +- ``generators.py`` - Base classes for generators that adhere to the `gest-api` standard. +- ``history.py`` - Module for recording points that have been generated and simulation results. NumPy array. +- ``libE.py`` - libE main file. Previous primary interface for parameterizing and running libEnsemble. +- ``logger.py`` - Logging configuration. +- ``manager.py`` - Module for maintaining the history array and passing points between the workers. +- ``message_numbers.py`` - Constants that represent states of the ensemble. +- ``specs.py`` - Dataclasses for parameterizing the ensemble. Most importantly, contains ``LibeSpecs, SimSpecs, GenSpecs``. +- ``worker.py`` - Module for running generators and simulators. Communicates with the manager. +- ``version.py`` - Version file. + +- ``.github/`` - GitHub actions. See ``.github/workflows/`` for the CI. +- ``docs/`` - Documentation. Check here first for information before reading the source code. +- ``examples/`` - The ``*_funcs`` and ``calling_scripts`` directories contain symlinks to examples further in the source code. +- ``/libE_submission_scripts`` - Example scripts for submitting libEnsemble jobs to HPC systems. +- ``/tutorials`` - Tutorials on how to use libEnsemble. +- ``pyproject.toml`` - Project configuration file. Contains information about the project and its dependencies. + +Other files in the root directory should be self-documenting. + +Information about Generators +---------------------------- + +- Generators are functions or objects that produce points for simulations. +- The History array is a NumPy structured array that stores points that have been generated and simulation results. +Its fields match ``sim_specs/gen_specs["out"]`` or ``vocs`` attributes, plus additional reserved fields for metadata. +- Prior to libEnsemble v1.6.0, generators were plain functions. They often ran in "persistent" mode, meaning they executed in a +long-running loop, sending and receiving points to and from the manager until the ensemble was complete. +- A ``gest-api`` or "standardized" generator is a class that at a minimum implements ``suggest`` and ``ingest`` methods, and is parameterized by a ``vocs``. +- See ``libensemble/generators.py`` for more information about the ``gest-api`` standard. +- If using a generator that adheres to the ``gest-api`` standard, or a classic persistent generator, use the ``start_only_persistent`` allocation function. +- Generators are often used for simple sampling, optimization, calibration, uncertainty quantification, and other simulation-based tasks. + +General Guidelines +------------------ + +- If using classic ``sim_specs`` and ``gen_specs``, then ensure that ``sim_specs["out"]`` and ``gen_specs["in"]`` field names match, and vice-versa. +- As-of libEnsemble v1.6.0, ``SimSpecs`` and ``GenSpecs`` can also be parameterized by a ``vocs`` object, imported from ``gest_api.vocs`` (NOT xopt.vocs). +- ``VOCS`` contains variables, objectives, constraints, and other settings that define the problem. +See ``libensemble/tests/regression_tests/test_xopt_EI.py`` for an example of how to use it. +- An MPI distribution is not required for libEnsemble to run, but is required to use the ``MPIExecutor``. ``mpich`` is recommended. +- New tests are heavily encouraged for new features, bug fixes, or integrations. See ``libensemble/tests/regression_tests`` for examples. +- Never use destructive git commands unless explicitly requested. +- Code is in the ``black`` style. This should be enforced by ``pre-commit``. +- When writing new code, prefer the ``LibeSpecs``, ``SimSpecs``, and ``GenSpecs`` dataclasses over the classic ``sim_specs`` and ``gen_specs`` bare dictionaries. +- Read ``CONTRIBUTING.md`` for more information. +- The external ``libE-community-examples`` repository contains past use-cases, generators, and other examples. + +Development Environment +----------------------- + +- ``pixi`` is the recommended environment manager for libEnsemble development. See ``pyproject.toml`` for the list +of dependencies and the available testing environments. +- Enter the development environment with ``pixi shell -e dev``. This environment contains the most common dependencies for development and testing. +- For one-off commands, use ``pixi run -e dev``. This will run a single command in the development environment. +- If ``pixi`` is not available or not preferred by the user, ``pip install -e .`` can be used instead. Other dependencies may need to be installed manually. +- If committing, use ``pre-commit`` to ensure that code style and formatting are consistent. See ``.pre-commit-config.yaml`` for +the configuration and ``pyproject.toml`` for other configuration. + +Testing +------- + +- Run tests with the ``run-tests.py`` script: ``python libensemble/tests/run-tests.py``. See ``libensemble/tests/run-tests.py`` for usage information. +- Some tests require third party software to be installed. When developing a feature or fixing a bug, since the entire test suite will be run on Github Actions, +for local development running individual tests is sufficient. +- Individual unit tests can be run with ``pixi run -e dev pytest path/to/test_file``. +- A libEnsemble run typically outputs an ``ensemble.log`` and ``libE_stats.txt`` file in the working directory. Check these files for tracebacks or run statistics. +- An "ensemble" or "workflow" directory may also be created, often containing per-simulation output directories