Training data ontology (#76)

* include `spec` for different DFT settings

* isort

* dataset examples

* add contributing section

* update schema

* remove typing import

* provide a scaffold for generic ASE calculator

* refactor to be more general

* added MAD data

added MAD dataset description.

* format

* update CLI to save local schema file

* add spin polarized option

* add `OC20`

* include DOI / URL field

* more restrictive, support metadata everywhere

* test compare_spec

* update tests

* bump version, remove 3.13 test

* test compare specs from ASE calc node

* assert spec difference warnings in `StructureOptimization.compare`

* fix for `spec` being None

* move import

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Co-authored-by: Sandip De <1sandipde@gmail.com>

update zntrack (#69)

add the adsorption energy to the docs (#42)

add main / models.py to docs (#27)

* add main / models.py to docs

* use font awesome

* remove todo

* add link to packmol

bump zntrack

publish action