stack lj/lk intra scoring

[aleaverfay]

PackedSystems can be grouped together as a tuple to then create a PackedSystemStack. The PackedSystemStack resolves separately within tmol/system/score_support.py to create a ScoreGraph that has stacked data.

This covers LJ, LK-isotropic, and the CartesianCoordinateProvider.

[codecov[bot]]

Codecov Report

Merging #213 into master will decrease coverage by 3%. The diff coverage is 91.83%.

@@            Coverage Diff             @@
##           master     #213      +/-   ##
==========================================
- Coverage   93.98%   90.98%   -3.01%     
==========================================
  Files         237      237              
  Lines       11124    11193      +69     
==========================================
- Hits        10455    10184     -271     
- Misses        669     1009     +340

Flag	Coverage Δ
#_shrug_Testing_CPU	90.98% <91.83%> (-0.04%)	:arrow_down:
#_shrug_Testing_CUDA	?

Impacted Files	Coverage Δ
tmol/score/stacked_system.py	100% <ø> (ø)	:arrow_up:
tmol/system/score_support.py	99.02% <100%> (+0.32%)	:arrow_up:
tmol/tests/score/test_bonded_atom.py	100% <100%> (ø)	:arrow_up:
tmol/score/bonded_atom.py	100% <100%> (ø)	:arrow_up:
tmol/score/ljlk/score_graph.py	100% <100%> (ø)	:arrow_up:
tmol/tests/score/ljlk/test_score_graph.py	100% <100%> (ø)	:arrow_up:
tmol/system/packed.py	98.92% <100%> (+0.02%)	:arrow_up:
tmol/utility/nvtx.py	60% <33.33%> (-40%)	:arrow_down:
tmol/tests/score/test_coordinates.py	74.07% <75%> (-25.93%)	:arrow_down:
tmol/tests/score/ljlk/test_script_modules.py	97.34% <96.42%> (-2.66%)	:arrow_down:
... and 24 more

---

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[codecov[bot]]

Codecov Report

Merging #213 into master will increase coverage by 0.07%. The diff coverage is 100%.

@@            Coverage Diff             @@
##           master     #213      +/-   ##
==========================================
+ Coverage   93.74%   93.82%   +0.07%     
==========================================
  Files         228      228              
  Lines       10670    10768      +98     
==========================================
+ Hits        10003    10103     +100     
+ Misses        667      665       -2

Flag	Coverage Δ
#_shrug_Testing_CPU	91.55% <97.1%> (?)
#_shrug_Testing_CUDA	93.79% <100%> (+0.04%)	:arrow_up:

Impacted Files	Coverage Δ
tmol/score/stacked_system.py	100% <ø> (ø)	:arrow_up:
tmol/score/bonded_atom.py	100% <ø> (ø)	:arrow_up:
tmol/system/score_support.py	99.03% <100%> (+0.33%)	:arrow_up:
tmol/tests/score/test_bonded_atom.py	100% <100%> (ø)	:arrow_up:
tmol/tests/score/test_totalscore_benchmarks.py	100% <100%> (ø)	:arrow_up:
tmol/tests/score/test_coordinates.py	100% <100%> (ø)	:arrow_up:
tmol/system/packed.py	98.92% <100%> (+0.02%)	:arrow_up:
tmol/score/score_components.py	94.73% <100%> (-0.06%)	:arrow_down:
tmol/tests/score/ljlk/test_script_modules.py	100% <100%> (ø)	:arrow_up:
tmol/score/ljlk/score_graph.py	100% <100%> (ø)	:arrow_up:
... and 4 more

---

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[codecov[bot]]

Codecov Report

Merging #213 into master will increase coverage by 0.05%. The diff coverage is 99.28%.

@@            Coverage Diff             @@
##           master     #213      +/-   ##
==========================================
+ Coverage   93.66%   93.72%   +0.05%     
==========================================
  Files         228      228              
  Lines       10560    10656      +96     
==========================================
+ Hits         9891     9987      +96     
  Misses        669      669

Flag	Coverage Δ
#_shrug_Testing_CPU	91.46% <99.28%> (+0.07%)	:arrow_up:
#_shrug_Testing_CUDA	93.7% <99.28%> (+0.05%)	:arrow_up:

Impacted Files	Coverage Δ
tmol/score/stacked_system.py	100% <ø> (ø)	:arrow_up:
tmol/score/elec/score_graph.py	97.72% <ø> (ø)	:arrow_up:
tmol/score/bonded_atom.py	100% <ø> (ø)	:arrow_up:
tmol/utility/nvtx.py	0% <0%> (ø)	:arrow_up:
tmol/score/omega/score_graph.py	97.72% <100%> (ø)	:arrow_up:
tmol/system/score_support.py	99.03% <100%> (+0.33%)	:arrow_up:
tmol/score/hbond/score_graph.py	100% <100%> (ø)	:arrow_up:
tmol/tests/score/test_bonded_atom.py	100% <100%> (ø)	:arrow_up:
tmol/score/cartbonded/score_graph.py	98.8% <100%> (ø)	:arrow_up:
tmol/score/rama/score_graph.py	98.03% <100%> (ø)	:arrow_up:
... and 8 more

---

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Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update a426c2f...050d490. Read the comment docs.