nomad-coe / nomad-simulations / 9836608336

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github

create base structure for energies (#91)

* transfered changes from 28 to new structure

* ruff

* reorg energy and force structure

* updated outputs list

* added default tests for energies forces and thermodynamics

* removed mechanics

* expanded thermodynamics

* ruff

* updated to BaseModelMethod for contribution ref

* standardized normalization function syntax

* more normalization functions

* fixed error

* improved descriptions, addressed most other review items

* ruff

* fixed import, remove value descriptions

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Co-authored-by: jrudz <rudzinski@mpip-mainz.mpg.de>

107 of 140 new or added lines in 6 files covered. (76.43%)

1646 of 2087 relevant lines covered (78.87%)

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