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Write Tutorial 02 part 2: ELC system with dielectric boundaries #3955

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RudolfWeeber opened this issue Oct 18, 2020 · 4 comments · Fixed by #4784
Closed

Write Tutorial 02 part 2: ELC system with dielectric boundaries #3955

RudolfWeeber opened this issue Oct 18, 2020 · 4 comments · Fixed by #4784
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@RudolfWeeber
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@KaiSzuttor
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please add some details why and how

@RudolfWeeber
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RudolfWeeber commented Oct 19, 2020 via email •
edited by KaiSzuttor
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@schlaicha
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I think the general point that should be clarified is if

  • we want to provide samples/tutorials that teach physics primarily

or

  • they should primarily show Espresso capabilities.

In the current state part 1 contains a lot of physics and simply uses P3M whereas part 2 is intended as a show case that can use many of the special electrostatics algorithms (ICC, ELC, ...). With @christophlohrmann we started to work on this.

I agree that the current splitting of part 1 and part 2 is arbitrarily/artificial but unless the points above are clarified I would not work further on this specific problem. Note that the clarification concerns also most of the other tutorials.

@RudolfWeeber
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@areinauer. Part 2 will be small number of ion pairs with dielectric boundaries and elc.
Crystal part iwll not be kept

@jngrad jngrad mentioned this issue Nov 13, 2020
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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
@jngrad jngrad changed the title Tutorial 2 part 2 needs to be updated or deleted (charged systems) Write Tutorial 02 part 2: ELC system with dielectric boundaries Nov 16, 2020
@jngrad jngrad mentioned this issue Mar 25, 2021
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@jngrad jngrad mentioned this issue Oct 2, 2023
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@kodiakhq kodiakhq bot closed this as completed in #4784 Oct 2, 2023
kodiakhq bot added a commit that referenced this issue Oct 2, 2023
@kodiakhq
Electrodes/constant potential tutorial (#4784)
a931825 
Fixes #3955

Description of changes:
- Write new tutorial on ICC/ELC/ELC-IC
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Electrodes/constant potential tutorial schlaicha/espresso
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@RudolfWeeber @schlaicha @KaiSzuttor @reinaual