diff --git a/devtools/test_env.yml b/devtools/test_env.yml index adfa4727..3d051480 100644 --- a/devtools/test_env.yml +++ b/devtools/test_env.yml @@ -3,72 +3,6 @@ channels: - conda-forge - defaults dependencies: - - python>=3.8 - - pip - - jupyterlab>=3 - # Workaround for jupyterlab, see https://github.com/volkamerlab/teachopencadd/issues/310 - - jsonschema>=4.3.0 - - nglview>=3 - # Workaround for nglview, see https://github.com/volkamerlab/teachopencadd/issues/262 - - ipywidgets<=7.75 - - jupyter_client<=7.4.9 - # New numpy version 1.2.4 too young, e.g. caused - # https://github.com/volkamerlab/teachopencadd/issues/299 - - numpy<1.24 - - scikit-learn - # API changed after v2.6, see https://github.com/volkamerlab/teachopencadd/issues/265 - - tensorflow<=2.6 - - seaborn - - matplotlib-venn - - bravado - - requests - - requests-cache - - redo - - suds-community - - beautifulsoup4 - - chembl_webresource_client - - pypdb - - biopython<=1.77 - - biopandas - - rdkit - - openbabel - - opencadd - - biotite>=0.34.0 - - smina - - mdanalysis>=1.0.0 - - mdtraj - - plip - - openmm - - mkl < 2022 - - pytorch::pytorch==1.13.0 - #- pyg::pyg==2.2.0 # installed manually for now - # Dependency not included, see https://github.com/volkamerlab/teachopencadd/issues/313 - # - openmmforcefields - - pdbfixer - - tqdm - - lxml - - kissim - ## CI tests - - pytest - - pytest-xdist - - pytest-cov - - nbval - - shyaml - # Workaround for https://github.com/sphinx-doc/sphinx/issues/10289 - - jinja2==3.0.3 - ## Docs - - sphinx - - sphinx-material - - nbsphinx - - recommonmark - - sphinx-autodoc-typehints - - sphinx-copybutton - - sphinx-gallery - - autodocsumm - - pip: - - black-nb - - nbsphinx-link - - sphinxext-opengraph - - deepchem - # TeachOpenCADD itself - - ../ + - python + - pyyaml + - mamba