Merge branch 'add-molecular-tools-wf-package' into 'master'

move apbs and py-bdb2pqr to meta-package

See merge request technical-coordination/project-internal/devops/platform/ebrains-spack-builds!431

packages/wf-protein-association-rates/package.py

+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")

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