Program parallelism about tblite HOT 5 CLOSED

Hey,
yes you can control the parallelization behavior, both OMP and BLAS/LAPACK-related by environment variables.
If you have chosen another BLAS/LAPACK package than MKL, you might want to set the appropriate environment variable, like OPENBLAS_NUM_THREADS=4.

from tblite.

Hey @Phorbol, is their still a problem or can we close this issue?

from tblite.

Yeah, thank you very much and Merry Christmas. But I want to control it in python. By the way, will you develop this feature in the future versions?

from tblite.

Merry Christmas to you as well. You can control environment variables in python by using os.environ here is the link to their documentation. This allows you to set the variables controlling tblite's parallel execution. As for ulimit -s unlimited you could use the resource module, however I have not tested the latter.
Let me know if this covers the desired functionality.

from tblite.

Okay, that's how I understood and operated before. My idea may like
atoms.calc = TBLite(ncores=n)
, but the os.environ method is also ok.
By the way, I'm interested in the XTB Force Field using in ase, looking forward to your future developments.
Thank you and I'll close the issue.

from tblite.