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Run NpT sanity checks at integration start #4165

Merged
merged 4 commits into from
Mar 29, 2021
Merged

Run NpT sanity checks at integration start #4165

merged 4 commits into from
Mar 29, 2021

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jngrad
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@jngrad jngrad commented Mar 19, 2021

Fixes #4139

Description of changes:

  • gather NpT sanity checks in a function that is called at integration start
  • the combination P3M + rectangular NpT now generates an exception regardless of the order in which the system is set up

jngrad added 2 commits March 19, 2021 13:32
@jngrad
core: Remove unreachable code
d3afabc 
These conditions are already checked when setting up the integrator.
@jngrad
core: Run NpT sanity checks at integration start
1616de2 
Gather all sanity checks in a single function.
@jngrad jngrad added this to the Espresso 4.2 milestone Mar 19, 2021
@jngrad jngrad added the automerge Merge with kodiak label Mar 29, 2021
@kodiakhq kodiakhq bot merged commit ee9f301 into espressomd:python Mar 29, 2021
@jngrad jngrad deleted the fix-4139 branch January 18, 2022 12:14
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@RudolfWeeber RudolfWeeber RudolfWeeber approved these changes

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automerge Merge with kodiak BugFix Core
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NpT sanity checks should run at integration start
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@jngrad @RudolfWeeber