Closed flongford closed 3 years ago
Merging #38 into master will increase coverage by
0.00%
. The diff coverage is100.00%
.
@@ Coverage Diff @@
## master #38 +/- ##
=======================================
Coverage 98.76% 98.76%
=======================================
Files 72 72
Lines 2264 2270 +6
Branches 158 160 +2
=======================================
+ Hits 2236 2242 +6
Misses 16 16
Partials 12 12
Impacted Files | Coverage Δ | |
---|---|---|
force_gromacs/commands/gromacs_commands.py | 100.00% <ø> (ø) |
|
force_gromacs/commands/base_gromacs_command.py | 95.00% <100.00%> (+0.17%) |
:arrow_up: |
...romacs/commands/tests/test_base_gromacs_command.py | 100.00% <100.00%> (ø) |
|
...ce_gromacs/commands/tests/test_gromacs_commands.py | 100.00% <100.00%> (ø) |
|
...lation_builders/base_gromacs_simulation_builder.py | 100.00% <100.00%> (ø) |
|
...ders/tests/test_base_gromacs_simulation_builder.py | 100.00% <100.00%> (ø) |
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Includes handling for setting simulation cell dimensions when calling the GROMACS
insert-molecules
command.The number of threads used in a
mdrun
experiment is also exposed, which can be important when running very small simulation sizes that should not be divided amongst workers.