Closed sphuber closed 1 year ago
Merging #59 (fd8a395) into develop (d679df5) will increase coverage by
0.03%
. The diff coverage is100.00%
.
@@ Coverage Diff @@
## develop #59 +/- ##
===========================================
+ Coverage 90.24% 90.27% +0.03%
===========================================
Files 32 32
Lines 2408 2416 +8
===========================================
+ Hits 2173 2181 +8
Misses 235 235
Flag | Coverage Δ | |
---|---|---|
pytests | 90.27% <100.00%> (+0.03%) |
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Flags with carried forward coverage won't be shown. Click here to find out more.
Impacted Files | Coverage Δ | |
---|---|---|
aiida_lammps/calculations/lammps/base.py | 96.66% <100.00%> (+0.32%) |
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This looks good @sphuber ! Sorry for the delay in approving it, I have been sick the entire last week.
No problem, thanks for the review!
Fixes #55
This allows a user to pass a complete input script that should be used as-is. The
structure
,potential
andparameters
inputs are completely optional in this case. This gives ultimate flexibility to a user to run whatever they want in exchange for queryability.