Improved warning messages #862
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- refactoring of the warnings and suggestions - comparison also with the cpus_count()
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #862 +/- ##
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+ Coverage 67.09% 67.15% +0.06%
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Files 51 51
Lines 4692 4707 +15
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+ Hits 3148 3161 +13
- Misses 1544 1546 +2
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Hi @mikibonacci , thanks for the work! I added a few change request.
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| # List of possible suggestions for warnings: | ||
| suggestions = { | ||
| "more_resources": "<li>Increase the resources (CPUs should be equal or more than 4, if possible) </li>", |
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should be equal or more than 4 could mislead the user, and let the user think that 4 cpus is enough for a large system. Could you use a simple function to calculate the number of cpus based on the number of atoms and volume?
Assume the maximum number of computation time is ~ 5 days.
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| num_cpus = self.pw_code.num_cpus.value * self.pw_code.num_nodes.value | ||
| on_localhost = ( | ||
| orm.load_node(self.pw_code.value).computer.hostname == "localhost" | ||
| ) | ||
| num_sites = len(self.input_structure.sites) | ||
| volume = self.input_structure.get_cell_volume() | ||
| localhost_cpus = len(os.sched_getaffinity(0)) # or os.cpu_count() |
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@unkcpz Could you check if this gives a correct number of CPUs in a docker container?
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just as a reference: getsentry/self-hosted#2126 (comment)
I added a fallback into os.cpu_count() if the sched_getaffinity is not available (it seems for some OS is the case), even if it can be not accurate.
I suppose to be able to run a relaxation with 5 scf cycles in 12 hours. This is no more than a rough estimation done with a localhost simulation on SiO2. Moreover, we limit the number of CPUs suggested to a maximum of 100.
Co-authored-by: Xing Wang <[email protected]>
…b-qe into fix/warnings
This fixes #859
Three cases:
1 (2): run (not) on localhost with large systems (more than 10 atoms or volume larges than 1000 Angstroms) and asking than 4 CPUs:
3: run on localhost but asking more than half of the available CPUs
Here is the code: https://github.com/mikibonacci/aiidalab-qe/blob/e6d94e1ac485521d36873ce53311751b6d7643f5/src/aiidalab_qe/app/submission/__init__.py#L241
the suggestions are contained in the
suggestionsvariable, and the three messages are constructed with respect the logic conditions just below.Improvement on the messages and the conditions are more than welcome, @giovannipizzi and @cpignedoli !
PS: I will update the tests once we agree on the messages