🆘 How to set the number of cores used by a calculator in python(ase)? #140
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ShangChien
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import os
os.environ['OMP_NUM_THREADS'] = '4' try above code, but not work 😿 |
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tblite is a great tool!
background:
When I set up a http server for batch pre-optimization of molecular structures, taking into account concurrency requirements, it needed to set the number of CPU cores used by each task (instead of running full cores in parallel, which will block the http request).
So, does anyone know how to config the num of cores used by GFN2-xTB in tblite 👀
thank you!
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