Closed ikowalec closed 11 months ago
I got it to pass the tests including coverage, but the TODO must be resolved prior to merge
Looks fine to me - only immediate question is whether imports should be in functions where used, not at the header for the entire class? I thought best practice is to import where needed, not globally.
Hi Igor, I left some comments in the file too. Most of my suggestions are minor points. I think some if statements (i.e. exists(traj_name) and getsize(traj_name)) in the code can be combined with ‘and’. The second point is about moving back self.counter in the restart_setup instead, which could make the code more clear to read. But the code is still great with the current arrangement . Lastly, I spot a line that may be redundant (i.e. opt_restarts -= 1) Thanks!
Hi Igor, I left some comments in the file too. Most of my suggestions are minor points. I think some if statements (i.e. exists(traj_name) and getsize(traj_name)) in the code can be combined with ‘and’. The second point is about moving back self.counter in the restart_setup instead, which could make the code more clear to read. But the code is still great with the current arrangement . Lastly, I spot a line that may be redundant (i.e. opt_restarts -= 1) Thanks!
The issue with combining the two checks in the while loop is that an empty .traj
file could terminate the loop prematurely. While the nested ifs don't look great, I am not sure how to improve this.
The opt_restarts -= 1
ensures that any restarted geometry optimisation in the same folder (_0.traj, _1.traj, _2.traj) is checked.
The adjustment to self.counter +=1
was moved into the _find_restart()
to follow the while
loop rather than after the function was called in restart_setup()
.
@logsdail Adjustments were made to the aims_path
, particularly hawk
and hawk-amd
to start FHI-aims using srun
followed by mpirun
. Launching with srun
prevents resource locking which allows tasks to run concurrently.
@logsdail Adjustments were made to the
aims_path
, particularlyhawk
andhawk-amd
to start FHI-aims usingsrun
followed bympirun
. Launching withsrun
prevents resource locking which allows tasks to run concurrently.
That's all good with me - doesn't break others workflow.
Looks fine to me - only immediate question is whether imports should be in functions where used, not at the header for the entire class? I thought best practice is to import where needed, not globally.
imports now in respective functions
@logsdail @GaryLZW @GabrielBram @PavelStishenko It should be good to go now. Hawk and ARCHER2 jobs were tested in serial and concurrently.
Says when I look at the reviews there are two outstanding, but none show for me. Are these with other reviewers?
Says when I look at the reviews there are two outstanding, but none show for me. Are these with other reviewers?
Ignore - I think this was some weird delayed update on the web server. All good with me.
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