create base structure for energies

nomad-coe / nomad-simulations

A NOMAD plugin containing base sections for simulations.

https://nomad-coe.github.io/nomad-simulations/

Apache License 2.0

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create base structure for energies #91

Closed JFRudzinski closed 2 months ago

JFRudzinski commented 2 months ago

This PR now covers the basic schema for energies, forces, and thermodynamic properties

JFRudzinski commented 2 months ago

@JosePizarro3 I just made 1 change from what we talked about: instead of defining method_ref inside of BaseEnergy(), I brought it up a level and defined PropertyContribution() with method_ref, and then EnergyContribution(PropertyContribution, BaseEnergy). That way I 1. don't have to hide method_ref in TotalEnergy() and also don't have to redefine method_ref for ForceContribution(), see forces.py.

But if the other way is better just let me know and I will change it.

coveralls commented 2 months ago

Pull Request Test Coverage Report for Build 9711937792

Details

101 of 135 (74.81%) changed or added relevant lines in 6 files are covered.
No unchanged relevant lines lost coverage.
Overall coverage decreased (-0.4%) to 78.894%

Changes Missing Coverage	Covered Lines	Changed/Added Lines	%
src/nomad_simulations/schema_packages/outputs.py	12	14	85.71%
src/nomad_simulations/schema_packages/physical_property.py	5	8	62.5%
src/nomad_simulations/schema_packages/properties/energies.py	14	18	77.78%
src/nomad_simulations/schema_packages/properties/forces.py	16	22	72.73%
src/nomad_simulations/schema_packages/properties/thermodynamics.py	51	70	72.86%
<!--	Total:	101	135	74.81%	-->

Totals
Change from base Build 9710724962:	-0.4%
Covered Lines:	1641
Relevant Lines:	2080

💛 - Coveralls

coveralls commented 2 months ago

Pull Request Test Coverage Report for Build 9778150294

Details

107 of 140 (76.43%) changed or added relevant lines in 6 files are covered.
No unchanged relevant lines lost coverage.
Overall coverage decreased (-0.3%) to 78.869%

Changes Missing Coverage	Covered Lines	Changed/Added Lines	%
src/nomad_simulations/schema_packages/outputs.py	12	14	85.71%
src/nomad_simulations/schema_packages/physical_property.py	5	8	62.5%
src/nomad_simulations/schema_packages/properties/energies.py	14	18	77.78%
src/nomad_simulations/schema_packages/properties/forces.py	16	22	72.73%
src/nomad_simulations/schema_packages/properties/thermodynamics.py	57	75	76.0%
<!--	Total:	107	140	76.43%	-->

Totals
Change from base Build 9761581042:	-0.3%
Covered Lines:	1646
Relevant Lines:	2087