Closed coltonbh closed 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.
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.
… manager.