More details for lobster documentation #431
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Additional details and impacted files@@ Coverage Diff @@
## main #431 +/- ##
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- Coverage 65.00% 64.85% -0.16%
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Files 74 74
Lines 7187 7187
Branches 945 945
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- Hits 4672 4661 -11
- Misses 2216 2228 +12
+ Partials 299 298 -1 |
JaGeo
changed the title
janosh
reviewed
Jul 15, 2023
docs/user/codes/vasp.md
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| It is, however, computationally very beneficial to define two different types of job scripts for the VASP and Lobster runs. |
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Not clear to me what is meant. Is it because you have double the max wall time with 2 jobs?
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Two types of parallelisations. MPI vs. OpenMP
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Actually something we could also fix in custodian. Currently you cannot change number of openmp threads as part of the VASP or Lobster command. (I might get back to this but as it wasn't something I could figure out in 10 min, I postponed it)
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@janosh tried to add the explanation. Cleaner now?
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Thanks @JaGeo! 👍 |
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Summary
I have added another code snippet to the documentation on how to start Lobster runs.