diff --git a/CHANGELOG.md b/CHANGELOG.md index 1fb7fa9..da05981 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -19,12 +19,13 @@ The rules for this file: ## [Unreleased] ### Authors +- ianmkenney ### Added ### Fixed - +- All dependencies added to pyproject.toml, setup.py, and conda envs (#57) ### Changed @@ -76,4 +77,4 @@ in the AUTHORS.md file. [Unreleased]: https://github.com/MDAnalysis/mdaencore/compare/1.0.0...HEAD [1.0.0]: https://github.com/MDAnalysis/mdaencore/compare/0.1.0...1.0.0 -[0.1.0]: https://github.com/MDAnalysis/mdaencore/releases/tag/0.1.0 \ No newline at end of file +[0.1.0]: https://github.com/MDAnalysis/mdaencore/releases/tag/0.1.0 diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml index d819ef2..cf9350a 100644 --- a/devtools/conda-envs/test_env.yaml +++ b/devtools/conda-envs/test_env.yaml @@ -8,6 +8,9 @@ dependencies: - pip - cython - numpy + - scipy + - joblib + - scikit-learn # MDAnalysis - MDAnalysis @@ -18,7 +21,6 @@ dependencies: - pytest-xdist - codecov - MDAnalysisTests - - scikit-learn # Pip-only installs #- pip: diff --git a/docs/requirements.yaml b/docs/requirements.yaml index dab9e71..b8e2125 100644 --- a/docs/requirements.yaml +++ b/docs/requirements.yaml @@ -12,8 +12,8 @@ dependencies: - numpy - scipy + - joblib - MDAnalysis - cython - MDAnalysisTests - - pytest \ No newline at end of file diff --git a/pyproject.toml b/pyproject.toml index b75968b..655e6fc 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -45,6 +45,9 @@ readme = "README.md" requires-python = ">=3.9" dependencies = [ "MDAnalysis>=2.0.0", + "joblib", + "numpy", + "scipy", ] keywords = [ "molecular simulations", @@ -58,6 +61,7 @@ test = [ "pytest>=6.0", "pytest-xdist>=2.5", "pytest-cov>=3.0", + "MDAnalysisTests", ] doc = [ "sphinx", diff --git a/setup.py b/setup.py index 700cf66..73becf5 100644 --- a/setup.py +++ b/setup.py @@ -121,6 +121,9 @@ def extensions(debug=False, use_cython=True): # do not use for Conda deployment install_requires=[ "mdanalysis>=2.0.0", + "scipy", + "numpy", + "joblib", ], # Additional entries you may want simply uncomment the lines you want and fill in the data # url='mdaencore.readthedocs.io/en/latest/', # Website