diff --git a/packages/wf-protein-association-rates/package.py b/packages/wf-protein-association-rates/package.py new file mode 100644 index 0000000000000000000000000000000000000000..a6a708839cab1fc2862ed788431cc996686002b9 --- /dev/null +++ b/packages/wf-protein-association-rates/package.py @@ -0,0 +1,15 @@ +from spack import * + + +class WfProteinAssociationRates(BundlePackage): + """Meta-package to collect all dependencies for the "Molecular Tools: protein + association rates and binding sites" demos/workflows.""" + + homepage="https://wiki.ebrains.eu/bin/view/Collabs/computation-of-protein-association-rates/" + + maintainers = ['thielblz', 'richtesn'] + + version("0.1") + + depends_on("apbs") + depends_on("py-pdb2pqr") diff --git a/spack.yaml b/spack.yaml index 36b5223272196e95ee9c28593746e5d396d1d97a..85f8bc87a989120c786e1db41598ba93fc257899 100644 --- a/spack.yaml +++ b/spack.yaml @@ -62,6 +62,7 @@ spack: # Workflows (meta-packages) - wf-biobb - wf-brainscales2-demos + - wf-protein-association-rates@0.1 - wf-multi-area-model@v1.1.0 - wf-uq-akar4@0.1 #- py-cerebstats