diff --git a/package/htmd-deps/DEPENDENCIES b/package/htmd-deps/DEPENDENCIES index 7f84c51aa..baca96adc 100644 --- a/package/htmd-deps/DEPENDENCIES +++ b/package/htmd-deps/DEPENDENCIES @@ -12,11 +12,7 @@ ipython jupyter_console propka notebook -ipywidgets ==7.0.0 # TODO: remove ==7.0.0 when nglview works without it: https://github.com/arose/nglview/issues/733#issuecomment-373045412 -widgetsnbextension ==3.0.0 # TODO: remove this temporary dependency (and clean from acellera channel) when nglview works without it https://github.com/arose/nglview/issues/733#issuecomment-373045412 -ipyparallel htmd-data # This is a special case, already pinned due to its versioning based on hashes -anaconda-client nglview vina psfgen @@ -31,9 +27,7 @@ matplotlib openbabel openpyxl acecloud-client -pcmsolver dftd3 -pyparsing protocolinterface mdtraj networkx diff --git a/sync_acellera_conda_channel_deps.py b/sync_acellera_conda_channel_deps.py index 369757ee1..acbfcc648 100755 --- a/sync_acellera_conda_channel_deps.py +++ b/sync_acellera_conda_channel_deps.py @@ -22,17 +22,23 @@ ['omnia', 'openmm'], ['omnia', 'parmed'], ['omnia', 'ambermini'], - ['omnia', 'bhmm'], ['omnia', 'funcsigs'], ['conda-forge', 'mdtraj'], - ['conda-forge', 'msmtools'], ['openbabel', 'openbabel'], ['omnia', 'pint'], + # PYEMMA packages ['conda-forge', 'pyemma'], + ['conda-forge', 'msmtools'], ['conda-forge', 'thermotools'], - ['bioconda', 'nglview'], + ['conda-forge', 'bhmm'], + # NGLview packages + ['conda-forge', 'nglview'], + ['conda-forge', 'widgetsnbextension'], + ['conda-forge', 'ipywidgets'], + # RDkit packages ['rdkit', 'rdkit'], ['rdkit', 'boost'], + # NLOpt ['conda-forge', 'nlopt'], ]