Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Tutorial 02: electrostatics part 2 #3820

Closed
RudolfWeeber opened this issue Jul 27, 2020 · 0 comments · Fixed by #3993
Closed

Tutorial 02: electrostatics part 2 #3820

RudolfWeeber opened this issue Jul 27, 2020 · 0 comments · Fixed by #3993
Labels
Documentation

Comments

@RudolfWeeber
Copy link
Contributor

  • Cite ELC

  • The reference to MMM2D has to be removed. No longer part of Espesso

  • n_ion_pairs needs to be cast to an int in Python 3

  • Some of the parametres need explaining, e.g., gamma.

  • The concept of Bjerrum length needs to be explained

  • Constraints:

    • state direction of normal vector (inwards or outwards?)
    • Explain how wall-particle interactions are calculated and that an interaction needs to be setup

  • Generate particles in one call per species, Remove id= keyword argument

  • The same readability improvements as in part 1 need to be applied to the lj interaction setup

  • A loop around the steepest descent is needed. The present code is not guaranteed to result in an overlap-free system

  • Replace hand-crafted histogram code by DensityProfile observable
@jngrad jngrad mentioned this issue Nov 13, 2020
Merged
@kodiakhq kodiakhq bot closed this as completed in #3993 Nov 16, 2020
kodiakhq bot added a commit that referenced this issue Nov 16, 2020
@kodiakhq
Tutorials maintenance (#3993)
6f3239e 
Description of changes:
- remove crystallization tutorial (partial fix for #3955, closes #3820)
- remove tutorial numbers and indicate difficulty level (fixes #3959)
- resolve issues in tutorial LJ (fixes #3934)
- create a tool to simplify editing exercise2 notebooks by temporarily converting solution markdown cells to executable code cells (fixes #3930) and apply pep8 formatting
  ```sh
  # convert solution cells to code cells
  ./pypresso doc/tutorials/convert.py exercise2 --to-py doc/tutorials/lennard_jones/lennard_jones.ipynb
  # edit the notebook
  ./ipypresso notebook
  # convert solution cells back to markdown cells
  ./pypresso doc/tutorials/convert.py exercise2 --to-md doc/tutorials/lennard_jones/lennard_jones.ipynb
  # apply autopep formatting rules
  ./pypresso doc/tutorials/convert.py exercise2 --pep8  doc/tutorials/lennard_jones/lennard_jones.ipynb
  ```
- implement an autocorrelation function `espressomd.analyze.autocorrelation()` to calculate the ACF of 1-dimensional and 2-dimensional data
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
Documentation
Projects
None yet
Milestone
No milestone
Development

Successfully merging a pull request may close this issue.

Tutorials maintenance jngrad/espresso
2 participants
@RudolfWeeber @KaiSzuttor