Head #275
Merged
Head #275
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
Removes one level on indentation from ghost_communicator()
3219: Update Mac installation instructions r=jngrad a=mkuron Reported by @bindgens1 Co-authored-by: Michael Kuron <[email protected]>
3218: Update maintainer scripts, license headers, authors list r=KaiSzuttor a=jngrad Description of changes: - update maintainer scripts that process license headers - cleanup license header template: remove trailing whitespaces - cleanup license headers: fix copy-paste errors and missing asterisks in c++ files - release checklist: - add missing license headers - update year range in license headers - update authors list Co-authored-by: Jean-Noël Grad <[email protected]>
3269: Move rotational thermostat out of rotation integrator r=RudolfWeeber a=fweik Description of changes: - Move rotational thermostat out of rotation integrator - Inline frame transformation - Made `ParticleForce` addable Co-authored-by: Florian Weik <[email protected]>
…ith those in the code.
3184: some modifications to constant-pH tutorial r=KaiSzuttor a=kosovan Fixes espressomd#3211 TODO (will do): - [x] First , explain how the reaction works, then discuss the acceptance - [x] Define pH, pK, activity and its relation chemical potential and concentration - [x] Refer to original literature for the acceptance, refer to review paper for discussion of peculiarities and pitfalls - [x] Include all physical parameters of the simulated system (box_l, N0, pKa, pH_range) in one block at the beginning of the script - [x] Set N0 and concentration in SI units, calculate box_l in sigma - [x] restrict the range of pH values to pH in [pK-2:pK+2] - [x] Remove the discussion of standard error of the mean, refer to Janke instead (statistical analysis is not the learning goal of this tutorial) - [x] Samples of alpha are correlated. Therefore, apply blocking method or some other analysis of correlated samples. - [x] Remove the comparison of histograms, or define a learning goal for this part. Currently, the comparison suggests that constant-pH results differ from theory, while the actual reason for this is insufficient sampling. For a sufficiently long simulations, they should not differ. This is very confusing, especially if it is not explained. Description of changes: - PR Checklist ------------ - [ ] Tests? - [ ] Interface - [ ] Core - [ ] Docs? Co-authored-by: Peter Košovan <[email protected]> Co-authored-by: Jonas Landsgesell <[email protected]> Co-authored-by: Peter Košovan <[email protected]> Co-authored-by: Peter Kosovan <[email protected]> Co-authored-by: Jean-Noël Grad <[email protected]>
3272: Ghost communicator cleanup r=RudolfWeeber a=fweik Description of changes: - Removed data_parts stored in GhostCommunicator - Removed redundant GhostCommunicators Co-authored-by: Florian Weik <[email protected]>
3276: Clean-up data_parts for ghost communication r=jngrad a=fweik Description of changes: - Removed data_parts left-overs from cell systems - Tuned GHOSTTRANS_* constants into enum - Calculate data_parts for vs relative on the fly. Co-authored-by: Florian Weik <[email protected]>
…espressomd-python
…espressomd-python
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.
Fixes #
Description of changes:
PR Checklist