pm-convert-id-main-to-dev

In order to extract the needed information from the main branch, checkout a branch that has the relevant scripts to dump the output.

# checout the relevant branch from github remote
$ git checkout dev/output_scripts

# from the top level, reinstall to access needed cli
$ pip install -e .

Locate the irreducible derivative file that needs to be converted, and then run the following script.

$ pm-convert-id-hdf5-to-yaml irreducible_derivatives.hdf5

# --> irr_deriv_and_basis_main.hdf5

Returning to the development branch (dev/only_phonons), the generated file irr_deriv_and_basis_main.hdf5 is read by a script which will rotate the irreducible derivatives and output them in the relevant format.

$ pm-convert-id-main-to-dev --hdf5-name irr_deriv_and_basis_main.hdf5 > input.yaml

The output of this script will generate the following tags:

1. point_group
2. lattice_vectors
3. quadratic_irr_derivatives
4. quadratic_irr_derivatives_imaginary (if nonzero)

This output can be directly piped to the script pm-phonons-via-irr-derivatives

$ pm-phonons-via-irr-derivatives -i input.yaml