Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

io.vasp OUTCAR: job_completed only updated if cpu_time() is called #287

Closed
tfrederiksen opened this issue Dec 17, 2020 · 3 comments
Closed

Comments

@tfrederiksen
Copy link
Contributor

property job_completed not updated in an intuitive way
When reading a VASP OUTCAR the property job_completed is only updated if cpu_time() is first called. I guess this is not very intuitive from the user perspective. Calling read_energy() or accuracy_reached() has no effect.

Reproducable code

>>> import sisl
>>> f = sisl.get_sile('OUTCAR')
>>> a = f.read_energy()
>>> b = f.accuracy_reached()
>>> print(f.job_completed)
False
>>> c = f.cpu_time()
>>> print(f.job_completed)
True

Version details
Run the below code and add to bug-report:

>>> import sys
>>> print(sys.version)
3.8.5 (default, Jul 28 2020, 12:59:40) 
[GCC 9.3.0]
>>> import sisl
>>> print(sisl.__version__)
0.10.0+228
>>> print(sisl.__git_revision__)
5276de5cac9ac065071fcc3370ae8c9133eb7a4c
@zerothi
Copy link
Owner

zerothi commented Dec 17, 2020

Absolutely true, I'll fix this and the same for siesta...

@zerothi
Copy link
Owner

zerothi commented Dec 18, 2020

Thanks, fixed now! Also, note that out.job_completed is changed to a function: out.completed(). I figure that we may use this for other things in the future, i.e. query SCF completed, or something similar.

@tfrederiksen
Copy link
Contributor Author

Excellent!

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants