Increase precision in centroid calculation to fix #61

NanoComp / libctl

Guile-based library implementing flexible control files for scientific simulations

GNU General Public License v2.0

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Increase precision in centroid calculation to fix #61 #62

Closed Yaraslaut closed 2 years ago

Yaraslaut commented 2 years ago

Here is the link for the issue https://github.com/NanoComp/libctl/issues/61 As one can see from description error in initilization appears to be originated from some numerical instability during basic operations. Added:

unit test covering the bug
fix of the bug.