GitLab

This reverts commit bd9d888a.

* Use PyTorch autograd's hessian

* fix test

* save

* clean

* save

* save

* drop hessian from jit example

* Add tuple of atomic masses

* Add get_atomic_masses function, to get masses from periodic table indices (znumbers)

* Fix bug that prevented using ASE together with periodic_table_index

* ASE has to know if the model has PTI or not

* Allow for models that don't have a periodic_table_index attribute

* now vibrational analysis can be computed without explicit masses if periodic_table_index=True

* Add atomic masses calculator to docs

* flake8

* flake8

* flake8
Co-authored-by: Gao, Xiang <qasdfgtyuiop@gmail.com>

* Add force constants, reduced masses and normalized normal modes to vibrational analysis

* Formatting to make flake8 happy

* Use namedtuple to improve API

* improve