tdep-developers / tdep

The Temperature Dependent Effective Potentials (TDEP) code
MIT License
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first stab to recover dump_dynamical_matrices in public branch #49

Closed mjv500 closed 6 months ago

mjv500 commented 6 months ago

grabbed handy tool from old develop branches. Moved to src, and incorporated in build_things

flokno commented 6 months ago

In order to merge to the public repository, the following things are needed:

@OrbitalC is doing a very good job e.g. here: https://github.com/tdep-developers/tdep/pull/48

See also https://github.com/tdep-developers/tdep/blob/main/CONTRIBUTING.md

mjv500 commented 6 months ago

As I understand, the code currently reads in the force constants and dumps to an Abinit DDB file. Would convert_forceconstant_to_abinit_ddb be a better name, in line with https://github.com/ollehellman/tdep-devel/tree/master/src/convert_abinit_ddb_to_forceconstant ?

name can stay unchanged - the idea is others beyond abinit may want their own export options, and the infrastructure is there.

flokno commented 6 months ago

Merge @mjv500 ?

mjv500 commented 6 months ago

hell yes!

mjv500 commented 6 months ago

Thanks for the time and nagging flokno!

flokno commented 6 months ago

Maybe time for a 24.04 release ..