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fix manybody kernel etype issue #166

Merged
merged 6 commits into from
Apr 30, 2020
Merged

fix manybody kernel etype issue #166

merged 6 commits into from
Apr 30, 2020

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nw13slx
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@nw13slx nw13slx commented Apr 23, 2020

As mentioned in #165, the multi-element many body kernel should use an independent list for the atomic species in bond_array_mb instead of relying on the etypes for bond_array_2b .

New attribute bond_array_mb_etypes are added to the AtomicEnvironment and the arguments passed to the jit function in mc_simple.py and mc_sephyps.py are slightly modified to get this.

New unit tests for mc_sephyps.py in another branch 2b8e90d will be pulled later.

Close #165

@nw13slx nw13slx linked an issue Apr 23, 2020 that may be closed by this pull request
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codecov-io commented Apr 25, 2020

Codecov Report

Merging #166 into development will increase coverage by 1.76%.
The diff coverage is 80.00%.

Impacted file tree graph

@@               Coverage Diff               @@
##           development     #166      +/-   ##
===============================================
+ Coverage        57.42%   59.19%   +1.76%     
===============================================
  Files               35       35              
  Lines             7392     7894     +502     
===============================================
+ Hits              4245     4673     +428     
- Misses            3147     3221      +74     
Impacted Files Coverage Δ
flare/kernels/sc.py 26.94% <ø> (+2.27%) ⬆️
flare/env.py 30.73% <33.33%> (+<0.01%) ⬆️
flare/kernels/mc_sephyps.py 18.49% <100.00%> (ø)
flare/kernels/mc_simple.py 33.87% <100.00%> (ø)
flare/mgp/mgp_en.py 82.66% <0.00%> (-1.88%) ⬇️
flare/kernels/utils.py 95.40% <0.00%> (ø)
flare/gp_from_aimd.py 91.07% <0.00%> (+1.82%) ⬆️
flare/gp.py 81.81% <0.00%> (+4.65%) ⬆️
... and 2 more

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@nw13slx nw13slx requested a review from YuuuXie April 27, 2020 19:07
@nw13slx nw13slx merged commit f907c9a into development Apr 30, 2020
@nw13slx nw13slx deleted the bugfix/mb-etypes branch April 30, 2020 17:37
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Bug in many body kernel
3 participants