GitLab

Fhi-aims: Included the new meta-data for Gaussians/NAOs

number_of_atoms and number_of species, respectively

fhi_aims: added metadata for parsing of the band structure

remove starting_point_method_ref and starting _point_calculation_ref and
replace them with section_method_to_method_refs and
section_calculation_to_calculation_refs that allow external references
and annotated references (not only starting point, but also qm_1 mm_1 and
similar for QM/MM methods...

try to use source_to_target_ref dropping the section part as name for
references as much as possible (i.e. unless some that wold not give
the intent well)

Sections added in section_run:

 * section_topology
   * section_atom_type
   * section_molecule_type
     * section_molecule_constraint
     * section_molecule_interaction
   * section_constraint
   * section_interaction
 * section_sampling_method
 * section_frame_sequence
   * section_frame_sequence_user_quantity

fhi_aims: extended metadata to convergence of geometry optimizations

fhi_aims: added metadata to indicate convergence

some description in  *_van_der_Waals*
added stress_tensor_kind
energy_comparable_type -> energy_comparable_kind

common: assigned right section (section_scf_iteration) to energy_total_T0_per_atom_scf_iteratsection_scf_iterationion
fhi_aims: added more metadata for the parser

## dimension types -> number_of_*

atom_kind_natoms -> number_of_atom_kinds
basis_set_atom_centered_nbasis_functions -> number_of_basis_functions_in_basis_set_atom_centered
basis_set_atom_centered_nkinds -> number_of_kinds_in_basis_set_atom_centered
eigenvalues_eigenvalues_number -> number_of_eigenvalues
eigenvalues_kpoints_number -> number_of_eigenvalues_kpoints
n_k_point_segments -> number_of_k_point_segments
n_k_points_per_segment -> number_of_k_points_per_segment
section_basis_nbasis_functions -> number_of_basis_functions
atom_number -> number_of_atoms

## all meta info names should contain at least one "_"

energy -> energy_value
method -> calculation_method
cell -> simulation_cell

## uniform handling of method related things

stress_tensor
van der Waals
relativity

## other

* links to public wiki
* improved section_method and settings_*