Closed jdrusso closed 2 years ago
Merging #16 (48d062a) into main (0117498) will increase coverage by
0.08%
. The diff coverage is78.57%
.
@@ Coverage Diff @@
## main #16 +/- ##
==========================================
+ Coverage 53.15% 53.24% +0.08%
==========================================
Files 23 23
Lines 3672 3685 +13
==========================================
+ Hits 1952 1962 +10
- Misses 1720 1723 +3
Impacted Files | Coverage Δ | |
---|---|---|
msm_we/_hamsm/_data.py | 43.89% <ø> (ø) |
|
msm_we/_hamsm/_clustering.py | 52.25% <78.57%> (+0.56%) |
:arrow_up: |
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When restarting, pcoords must be re-calculated for every single start-state. This becomes extremely slow for large numbers of states and expensive pcoord calculations.
Furthermore, it's unnecessary, because we already have the pcoords. This PR includes a change where
modelWE.update_cluster_structures(build_pcoord_cache=True)
will produce a dictionary mapping each[cluster idx][seg idx]
to its pcoord.When the restart plugin initializes a new run, it will temporarily overload the propagator's
get_pcoord
to use this cache, then restore the original behavior after initialization is complete.TODO:
west.h5
, instead of building this cache and tracking them separately.