Update aims_path.py

[logsdail]

Tidying and restructure to better distinguish task-farming setup of calculations. Gives foundations for future work to update process with less hard-coded variables.

[logsdail]

@ikowalec please have a quick flick through. I’m not 100% happy but we have separated the dictionaries. Suggest we merge and then downstream can redress the issue about assigning nodes_per_instance for non-task farmed calculation. Needs method to get cpu /node count requested at runtime on archer2/isambard/young

[ikowalec]

@ikowalec please have a quick flick through. I’m not 100% happy but we have separated the dictionaries. Suggest we merge and then downstream can redress the issue about assigning nodes_per_instance for non-task farmed calculation. Needs method to get cpu /node count requested at runtime on archer2/isambard/young

Dictionaries can be merged into a nested dictionary as per: hpc = {"hawk": {"cpu_command": "hawk_command_here", "cpus_per_node": 40}, {"hawk_amd": ....}...}

[codecov[bot]]

Codecov Report

Merging #132 (ed6ba62) into master (55bd48d) will increase coverage by 0.01%. The diff coverage is 91.30%.

@@            Coverage Diff             @@
##           master     #132      +/-   ##
==========================================
+ Coverage   86.03%   86.04%   +0.01%     
==========================================
  Files          69       69              
  Lines        2692     2709      +17     
==========================================
+ Hits         2316     2331      +15     
- Misses        376      378       +2     

Flag	Coverage Δ
unittests	86.04% <91.30%> (+0.01%)	:arrow_up:

Flags with carried forward coverage won't be shown. Click here to find out more.

Files	Coverage Δ
examples/run_aims.py	95.65% <ø> (ø)
carmm/run/aims_path.py	94.59% <91.30%> (-5.41%)	:arrow_down:

[logsdail]

@ikowalec please have a quick flick through. I’m not 100% happy but we have separated the dictionaries. Suggest we merge and then downstream can redress the issue about assigning nodes_per_instance for non-task farmed calculation. Needs method to get cpu /node count requested at runtime on archer2/isambard/young

Dictionaries can be merged into a nested dictionary as per: hpc = {"hawk": {"cpu_command": "hawk_command_here", "cpus_per_node": 40}, {"hawk_amd": ....}...}

Nice - implemented this for retrieving the one CPU setup line needed.

[logsdail]

@ikowalec fingers crossed I've updated appropriately. We have an obvious todo arising which is to scrape the nodes/tasks from the system environment, but that can be a new issue.

[ikowalec]

Looks like a good hack, improves versatility.

Re: scraping, I agree that automated retrieving of node and cpu count should be the next step. There might be an extra layer of complexity where hyperthreading is in place and is not desirable for FHI-aims.