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apply cfg mdrun.maxthreads also to mdpow.run() pipeline #128

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merged 2 commits into from
Jan 25, 2021
Merged

apply cfg mdrun.maxthreads also to mdpow.run() pipeline #128

merged 2 commits into from
Jan 25, 2021

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orbeckst
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@orbeckst
apply cfg mdrun.maxthreads also to mdpow.run() pipeline
0e37d11 
- fix issue #119
- helps with #126
- NOTE: -nt maxthreads is propagated to gromacs.setup.energy_minimization()
  which might fail with minimizers that are not parallelized. NOT TESTED.
@orbeckst orbeckst mentioned this pull request Jan 25, 2021
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@orbeckst orbeckst linked an issue Jan 25, 2021 that may be closed by this pull request
number of threads for EM simulation #119
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@orbeckst
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Thanks, fixed & pushed.

@orbeckst
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I am going to merge this PR, without additional tests. This is not really best practice but the tests need a work-over and I just don't have the time right now.

@orbeckst orbeckst merged commit 544e338 into develop Jan 25, 2021
@orbeckst orbeckst deleted the emin-maxthreads branch January 25, 2021 23:14
@orbeckst orbeckst mentioned this pull request Jan 25, 2021
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number of threads for EM simulation
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@orbeckst @Ntr9999