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qmlcode / qml

QML: Quantum Machine Learning
MIT License
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Omp reduction bugfix #95

Closed larsbratholm closed 5 years ago

larsbratholm commented 5 years ago

This seem to fix the issue where some molecules would get slightly different sorting on different systems. I changed a few OMP loops and did some formatting changes in frepresentations.f90 I updated the atomic_cm tests to not have the "mismatchs < 5" condition.

larsbratholm commented 5 years ago

Reverted change to test since they failed on travis. The fortran changes should still be solid improvements.