diff --git a/environment.yml b/environment.yml index 0807ae729..927d92ebc 100644 --- a/environment.yml +++ b/environment.yml @@ -5,57 +5,55 @@ channels: - plotly - defaults dependencies: - - cython - - distributed==2021.1.0 - - dask==2021.1.0 - - python-graphviz - - pytest - - decorator + # mdanalysis dependencies + - openmm>=7.0.0 + - parmed + - scikit-learn>=1.1.2 + - pyedr>=0.7 + # building documentation - docutils - - graphviz - - ipywidgets<8.0.0 + - pandoc + - pybtex + - sphinx + - sphinxcontrib-bibtex + - tabulate + # extensions - ipython - - ipygany - - jedi - - jinja2 + - ipywidgets<8.0.0 - jupyter_contrib_nbextensions - - matplotlib - - nbclient - - nbconvert + - nbconvert # not called by any notebook explicitly but to download notebooks, or in nbsphinx - nbformat - nbsphinx - - networkx - - nglview - - notebook - - numpy - - packaging - - parmed - - parso - - pip + - notebook<7 + # used for visualising/plotting + - graphviz + - ipygany - plotly - - pybtex - - python=3.9 + - python-graphviz - pyvista - scikit-image - - scikit-learn>=1.1.2 - - sphinx - - sphinxcontrib-bibtex - - threadpoolctl - - tabulate - - widgetsnbextension - - ipycytoscape>=1.3.0 - seaborn>=0.12.1 - - openmm>=7.0.0 - - pandoc + # parallelization + - distributed==2021.1.0 + - dask==2021.1.0 + # used for visualising/making movies of molecules; + - nglview - moviepy - - ipyvtklink + # used for notebook testing + - pytest + - python=3.9 + - pip - pip: - - sphinx_rtd_theme + # docs themes - msmb_theme + - sphinx_rtd_theme + # extensions - sphinx-sitemap + # used for notebook testing - nbval + # developer tooling - pre-commit - - pyedr>=0.7 + # mdanalysis and its tests and test data - git+https://github.com/MDAnalysis/mdanalysis@develop#egg=mdanalysis&subdirectory=package - git+https://github.com/MDAnalysis/mdanalysis@develop#egg=MDAnalysisTests&subdirectory=testsuite - git+https://github.com/MDAnalysis/MDAnalysisData@master#egg=MDAnalysisData