gmso
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GMSO needs some optimization
My water example is extra slow in the atomtyping step (cell 8). Some optimization is necessary to scale up to a reasonably sized system (10000 water molecules).
https://gist.github.com/uppittu11/c421280913edee7e3a56ce09a7d3c2d3
Related to #144
use update_types
flags with sage whenever necessary. You will be able to deal with latency.
Reopened due to some further discussion we had today. The update_
methods are O(n^2) because of the nested for loops. A couple thoughts we had:
-
update_topology
should only be called once during the initialization and atom-typing step - In
add_connections
we already check for sites inconnection.connection_members
but aren't intopology.sites
- Though they should only get called once, the
update_
methods are still time consuming for larger systems. - Consider renaming
update_
to something likecheck_
, since in this method we are really performing a check to make sure all of our sites and connections have been added.