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coltonbh / qcop

A package for operating Quantum Chemistry programs using qcio standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.
MIT License
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Fixed xtb excesses process spawning with the set_env_variable context… #37

Closed coltonbh closed 1 month ago

coltonbh commented 1 month ago

… manager.

coltonbh commented 1 month ago

FYI @avcopan and @jevandezande if you are using xtb this about a 10x performance increase! Will release a new version of the library now and will push through to BigChem shortly. Worth upgrading if you are using xtb.

coltonbh commented 1 month ago

Released as 0.7.2. If you import any xtb code into your script before calling qcop.compute("xtb", ...) you need to use this wrapper or else your perf will get killed:

from qcop.adapters.utils import set_env_variable

with set_env_variable("OMP_NUM_THREADS", 1):
    from xtb.utils import Solvent

Details in the CHANGELOG.md.