Participants
Goals
Discussion and feedback on overall impressions from DD review of user stories
Define initial deliverables for DD, others
data structure specs
architecture component API points
Discussion topics
Impressions from DD:
Think we are looking at a MultiDiGraph as fundamental to our structure.
I'm assuming directionality is important, but that depends a bit on the protocol; if not, can get away with a MultiGraph
if we can avoid directionality in the graph, this simplifies the data structure and algorithmic handling of the graph; I think we can avoid it, since even though some protocols may include a "direction", they don't fundamentally need to, and the resulting free energy differences between nodes have no directionality to them
For RBFE edges, each edge maps to at least two simulations (solvent transform, complex transform), but could include arbitrarily many.
More than one edge can connect two nodes, indicating a different protocol, atom map, etc.; other metadata could be used to indicate the differences as well
absolutely identical inputs for an edge that has already been submitted will be deduplicated within a project, however; allows idempotency of input with minimal churn
Definitely need RBAC built in from the start, with users able to be members of multiple orgs but with roles granted per-campaign; probably need an org-scoped Admin role, as well as a system-scoped Admin role for setting up orgs, granting org Admins
will need to lay out initial set of roles, scopes, grants; can evolve these over time
Should create a glossary of terms as we build the data models, since e.g. "transformation" is already overloaded as a term
a "transformation" is an edge in our data model; a node is a microstate; microstates can be connected by zero or many transformations
transformations/edges have no direction, even if some nonequilibrium protocols may have implicit directionality
Failure is a first-class citizen. The system should handle failures in a way that provides as much information as possible on what was done, why (if known) an execution failure occurred
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