CHANGES.rst

Release 0.3.2 (Mar 18, 2021)

Features added

• Added OMP class method to set up Orthogonal Matching Pursuit parameters in SISSO regressor.

Miscellanous

• Started documentation
• Updated spelling of "licence" to "license" everywhere

Release 0.3.1 (Feb 18, 2021)

• Updated monty's versions requirement (>=3.0.4, <5)

Release 0.3 (Feb 17, 2021)

• Added LICENCE file
• Released pysisso under Matgenix's licence

Release 0.2.1 (Dec 14, 2020)

Features added

• Modified SISSO output objects in order to be able to use model persistence in sklearn
  • Removed inner function that prevented to use joblib
• Added option for temporary run directory (useful for hyperparameter search and cross-validation)
• Added a list of basic examples of usage
• Fixed docstrings according to pydocstyle

Testing

• Added pydocstyle in pre-commits

Release 0.2 (Dec 10, 2020)

Incompatible changes

• Pysisso now relies on poetry and the pyproject.toml file for configuration and builds
  • Removed setup.py and setup.cfg
  • Installation with poetry using "poetry install" command
  • Distribution package (including setup.py generated automatically by poetry) using the "poetry build" command
  • See https://python-poetry.org/

Features added

• Added linting tools
  • pre-commit-hooks (trailing-whitespace, check-executables-have-shebangs, check-merge-conflict and name-tests-test)
  • bandit
  • flake8
  • black
  • isort
• Full test suite (unit and integration tests)
  • Based on pytest (see https://docs.pytest.org/en/stable/)
  • Using pytest-cov (using coverage, https://coverage.readthedocs.io/en/coverage-5.3/) to get code coverage reports (see https://pytest-cov.readthedocs.io/en/latest/)
  • Using pytest-mock (using unittest.mock, https://docs.python.org/3/library/unittest.mock.html) for mocking SISSO execution in unit tests (see https://github.com/pytest-dev/pytest-mock/)
• Added Github workflow for continuous integration with Github Actions
• All configuration has been defined in pyproject.toml (except for flake8)
• Miscellaneous (undocumented here) bug fixes

Release 0.1 (Aug 31, 2020)

Features

• First release.
• Definition of inputs for SISSO
  • SISSO.in, some automatic checks of input arguments
  • .dat files
• Job to run SISSO using custodian
  • Validator for normal completion of SISSO
• Parsing of outputs of SISSO
  • Definition of SISSOModel objects containing the final expression determined by SISSO
• Scikit-learn compliant interface for regression with SISSO
  • fit method
  • predict method