Update codebase to work with ASE v3.23

logsdail / carmm

Scripts for creation, manipulation and analysis of geometric and electronic structure of molecular models

GNU General Public License v3.0

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Closed logsdail closed 3 weeks ago

logsdail commented 3 years ago

Issues include:

ikowalec commented 2 years ago

Vibrations (work in progress) @owainbeynon - any tools should be written with the new ase.vibrations.Vibrations in mind

ikowalec commented 2 months ago

[ ] ensure calculations are running consistently using existing workflows (new FHI-aims parser)
[ ] where TS calculations are performed or minimum energy path is considered for interpolation, ase.mep should be used for imports
[ ] TBC

logsdail commented 2 months ago

I'm not sure how much backwards compatibility we need to maintain, this is going to be interesting to work out as the HPC versions of ASE are ~3.20

logsdail commented 2 months ago

Starting point is a branch with v3.23, and we see how much fails in the regression tests.