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Add tutorial on Widom particle insertion #4546

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merged 6 commits into from
Sep 30, 2022
Merged

Add tutorial on Widom particle insertion #4546

merged 6 commits into from
Sep 30, 2022

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davidbbeyer
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Description of changes:

  • Adds a tutorial that teaches users how to use the Widom particle insertion method to determine the excess chemical potential of a system. The considered system consists of a monovalent salt solution. Could potentially be used in the tutorials for the summer school, as discussed last Tuesday.

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@davidbbeyer
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Maybe @kosovan or @pm-blanco could review it?

mebrito
mebrito suggested changes Aug 23, 2022
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Here, there are some suggestions for changes. The most import would be to state clearly in the introduction what the method does and what will be done throughout the tutorial.

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mebrito
mebrito suggested changes Sep 28, 2022
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Request for small wording changes in the text.

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mebrito
mebrito previously approved these changes Sep 28, 2022
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David Beyer and others added 4 commits September 29, 2022 23:07
@jngrad
Add test for widom tutorial
a04ef07
@mebrito @jngrad
Apply code review suggestions
d737cdc 
Co-authored-by: mebrito <mariano.brito@icp.uni-stuttgart.de>
@jngrad
doc: Improve Widom tutorial
9d74e78 
Provide the code for the matplotlib figure and the main simulation
loop. Detail the derivation of the analytical formula for the excess
potential (DH and Davies) and source the relevant chapter in Atkins'
textbook. Reduce the simulation time in the testsuite and make the
test deterministic by removing all but one degree of freedom in the
P3M algorithm. Flush stdout to avoid breaking stderr (tqdm progress
bars). Fix issues in LaTeX equations.
@jngrad
doc: Fix broken reaction methods code examples
e7cee0c
jngrad
jngrad previously approved these changes Sep 30, 2022
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@jngrad jngrad added Documentation automerge Merge with kodiak labels Sep 30, 2022
jngrad
jngrad previously approved these changes Sep 30, 2022
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@kodiakhq kodiakhq bot merged commit 3636d8f into espressomd:python Sep 30, 2022
@jngrad jngrad added this to the Espresso 4.3.0 milestone Oct 1, 2022
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