Head to BD #158
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Head to BD #158
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independent of the cell system. New function short_range_loop that ties together Espresso globals (skin...) and cell system specific distance calculation, and runs caller-supplied kernels on the pairs. Addapted icc, energy, force and pressure calculation to use these new functions. Tests for link_cell and verler_ia. Sorry for the monolithic commit.
Up to values of 1E-3, approximately.
finalize() and get_datata() This may well have been the Heisenbug causing the segfaults
…tInterface-derived classes
Remove correlators from system.auto_update_correlators after finalize() call
energy and momenum conservation for non-isotropi itensor
By not calling finalize()
Fix for MPI+P3MGPU
core: Fixed numerics error in p3m gpu error calculation.
…cpp to force early feature consistency check.
fixed lb particle coupling
Extend thermostat and rotation test
testsuite: Fixed langevin_thermostat test.
- cudaMemcpyToSymbol does not work for int - correctly specify const __restrict__
Codecov Report
@@ Coverage Diff @@
## bd #158 +/- ##
==========================================
+ Coverage 42.04% 43.55% +1.51%
==========================================
Files 356 361 +5
Lines 29758 28134 -1624
Branches 5401 5308 -93
==========================================
- Hits 12512 12255 -257
+ Misses 17220 15855 -1365
+ Partials 26 24 -2
Continue to review full report at Codecov.
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added test for catalytic reactions, thanks to henri
maintainer: Don't pass artifacts to status jobs in gitlab ci.
Build CUDA code with Clang
…mit interaction_bonded to 2 cores becausde it does not work with 3 due to box size restrictions.
Updated features.rst.
Short range
cmake: Made EspressoConfig into a library containing config-features.…
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Fixes #
Description of changes:
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