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Fix simplify #767

Merged
merged 3 commits into from
Jul 5, 2022
Merged

Fix simplify #767

merged 3 commits into from
Jul 5, 2022

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HuangJiameng
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When there is no candidate, ZeroDivisionError: float division by zero is raised. Here the bug is fixed.
However, it seems that the current devel branch can't make it through unittest. But it has nothing to do with this PR.

FileExistsError: [Errno 17] File exists: '/root/dpgen/tests/data/abacus.in/Cu_ONCV_PBE-1.0.upf' -> 'cuw.fcc.01x01x01/00.place_ele/sys-0003-0001/Cu_ONCV_PBE-1.0.upf'

dpgen/simplify/simplify.py Outdated Show resolved Hide resolved
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codecov-commenter commented Jul 4, 2022

Codecov Report

Merging #767 (89a446b) into devel (dc57c9a) will increase coverage by 0.86%.
The diff coverage is 36.88%.

@@            Coverage Diff             @@
##            devel     #767      +/-   ##
==========================================
+ Coverage   33.94%   34.80%   +0.86%     
==========================================
  Files          86       96      +10     
  Lines       15424    16640    +1216     
==========================================
+ Hits         5235     5791     +556     
- Misses      10189    10849     +660     
Impacted Files Coverage Δ
dpgen/auto_test/Lammps.py 30.94% <0.00%> (ø)
dpgen/data/reaction.py 0.00% <0.00%> (ø)
dpgen/data/surf.py 67.33% <0.00%> (+0.13%) ⬆️
dpgen/data/tools/cessp2force_lin.py 0.00% <0.00%> (ø)
dpgen/data/tools/create_random_disturb.py 0.00% <0.00%> (ø)
dpgen/dispatcher/ALI.py 0.00% <0.00%> (ø)
dpgen/dispatcher/DispatcherList.py 0.00% <0.00%> (ø)
dpgen/dispatcher/LSF.py 9.35% <0.00%> (ø)
dpgen/dispatcher/SSHContext.py 22.76% <0.00%> (ø)
dpgen/dispatcher/Shell.py 14.45% <0.00%> (ø)
... and 38 more

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@njzjz njzjz requested a review from wanghan-iapcm July 4, 2022 23:22
@AnguseZhang AnguseZhang merged commit 25cb29f into deepmodeling:devel Jul 5, 2022
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5 participants