Refactor NpT public interface #3253
Merged
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Allow bool values in the script interface. The default value for box dimension fluctuations is now [True, True, True] instead of the counter-intuitive [0, 0, 0] that was implicitly converted to [1, 1, 1] in the core.
Average instantaneous pressure: instantaenous pressure divided by the number of steps in the integration (NaN if nsteps=0). Unused in the core and observables, inaccessible from the Python interface.
When the NpT integrator is initialized with incorrect values, halt script execution with an exception instead of initializing NVT.
Codecov Report
@@ Coverage Diff @@
## python #3253 +/- ##
=======================================
+ Coverage 85% 85% +<1%
=======================================
Files 531 531
Lines 25796 25766 -30
=======================================
- Hits 22169 22154 -15
+ Misses 3627 3612 -15
Continue to review full report at Codecov.
|
fweik
approved these changes
Oct 16, 2019
|
bors r=fweik |
bors bot
added a commit
that referenced
this pull request
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]>
Build succeeded |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Description of changes:
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 agop_inst_avvariable (average instantaneous pressure)