Thermochemistry calcs fail with imaginary modes

Quantum-Accelerators / quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

https://quantum-accelerators.github.io/quacc/

BSD 3-Clause "New" or "Revised" License

157 stars 44 forks source link

Thermochemistry calcs fail with imaginary modes #215

Closed Andrew-S-Rosen closed 1 year ago

Andrew-S-Rosen commented 1 year ago

As noted by @ViktoriiaBaib, thermochemistry jobs using thermochemistry from ASE currently fail if there are imaginary modes because ASE itself throws a ValueError here.

Andrew-S-Rosen commented 1 year ago

Addressing in #216