Added test criteria for the charged_system-2 tutorial #3239
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## python #3239 +/- ##
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Coverage 85% 85%
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Files 528 528
Lines 25805 25805
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Hits 22150 22150
Misses 3655 3655Continue to review full report at Codecov.
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| avg += np.mean(tutorial.res[pos, i]) | ||
| avg *= 0.5 | ||
| self.assertAlmostEqual(avg, 0.0148, delta=5e-4) |
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What is the origin of the magic number? Can you place the calculation in the script or refer to a source where it is published?
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It is the mean particle density per bin of the histogram which i originally planned to compare against each bin value, which is not possible without sufficient sampling. I just noticed that this mean value is constant anyways, which is only fluctuating because i neglected the 0s. I will remove this comparison since it does not give any insight into the system.
RudolfWeeber
approved these changes
Oct 16, 2019
jngrad
approved these changes
Oct 18, 2019
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Oct 18, 2019
3216: Refactor ghosts.cpp r=KaiSzuttor a=hirschsn More refactoring that builds upon #3212 Description of *major* changes: - remove GhostCommunication::mpi_comm as it is not used in ghosts.cpp, - make GhostCommunication::part_lists a std::vector, - remove static variables s_buffer and r_buffer, - factor out memory handling, - change loops to range based for, - use boost::mpi. - Replace the manual poststore and prefetch loops by find_ifs Mainly, ghosts.cpp now defines CommBuf, which is a container for the data to be sent or received as well as two classes (Archiver and BondArchiver), that insert and extract the memory from CommBuf. Some of these changes, like the removal of static variables, is necessary for my implementation of asynchronous ghost communication. PR Checklist ------------ - [ ] Tests? - [ ] Interface - [ ] Core - [ ] Docs? 3239: Added test criteria for the charged_system-2 tutorial r=RudolfWeeber,jngrad a=reinaual 3253: Refactor NpT public interface r=fweik a=jngrad Description of changes: - remove the silent conversion of the incorrect input parameter `dimension=[0,0,0]` to `[1,1,1]` in the core (bypassing sanity checks), now the checks will throw an exception for fixed-volume NpT; the original behavior was counter-intuitive and undocumented until 2 days ago - remove the automatic decay of NpT to NVT upon initialization of NpT with incorrect parameters - remove unused `p_inst_av` variable (average instantaneous pressure) - cleanup integrator documentation 3258: CMake minor fixes r=fweik a=jngrad Description of changes: - change next milestone to 4.2 - load `GNUInstallDirs` to make standard GNU paths accessible from CMake variables - simplify CMake logic and install in `python3.X` folder instead of the deprecated `python3` folder - add extra check to make sure install paths are correctly configured (all python and shared object files must be inside the package `espressomd`) Co-authored-by: Steffen Hirschmann <[email protected]> Co-authored-by: Florian Weik <[email protected]> Co-authored-by: Alexander Reinauer <[email protected]> Co-authored-by: Jean-Noël Grad <[email protected]>
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