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MineralsCloud / qha

A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
https://mineralscloud.github.io/qha/
GNU General Public License v3.0
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Split numbers when reading QE's `matdyn` output #86

Open singularitti opened 3 years ago

singularitti commented 3 years ago

Sometimes the QE outputs of phonon frequencies have a lot of imaginary frequencies. If they are too large, it will merge with the previous number.

            0.300000  0.291188  0.276701
-2471.6424-2400.9590-1460.5687-1267.3818  157.7216  181.1466

The current parser separates with spaces, therefore it will fails to read the frequencies. It should separate by numbers.