nomad-coe / nomad-schema-plugin-simulation-data

99%

develop: 99%

LAST BUILD ON BRANCH 11-add-onsite_energy-for-orbitalsstate

branch: 11-add-onsite_energy-for-orbitalsstate

CHANGE BRANCH

x

Reset

Sync Branches

• 11-add-onsite_energy-for-orbitalsstate
• 14-plugin-distribution-as-pypi-package
• 17-modelsystem-should-contain-cell-and-not-atomic_cell
• 18-add-forcefield-to-modelmethod
• 19-separate-model_methodpy-into-numerical_settingspy-and-model_methodpy
• 26-add-post-hf-methods
• 27-add-outputs-base-class
• 31-add-bandgap-output
• 32-add-dos-output
• 34-add-dielectricfunction-properties
• 36-general-minor-fixes-after-meeting
• 4-create-documentation-on-data-schema
• 40-physicalproperty-definition
• 40-physicalproperty-definition-jmp
• 47-add-thermodynamics-output
• 49-add-step-and-time-to-outputs
• 52-add-electroniceigenvalues-physical-property
• 60-fix-hoppingmatrix-with-new-schema
• 64-changing-name-of-package-and-fixing-imports
• 65-move-config-tolerances-to-utils
• 67-changing-grid_points-for-points-in-variables
• 69-kspace-definition
• 73-modelsystem-for-h5md
• 9-adding-unit-testing
• change_name_repo
• develop
• fix_minor_things
• fix_setup
• hotfix_physicalproperty
• hotfix_rank
• quick_fix_ide

Build # 9301905977

Build Type

push

github

Committed by web-flow

Commit Message

 Add DielectricFunction properties (#72)

* Fix variables module and added Frequency

Commented out Variables.points.shape to fix when points are refs to a specific NumericalSettings section (like KMesh(Variables) or KLinePath(Variables))

Deleted refs to numerical settings under KMesh(Variables) and KLinePath(Variables)

* Changed to plural in the list of properties under Outputs

Added AbsorptionSpectrum to the list

* Added Permittivity property

Added extract_absorption_spectra from the imaginary part of the permittivity

Added AbsorptionSpectrum.axis to differentiate the principal axis to which is defined from

* Added get_variables utils function

Changed code to use this utils function

* Added testing for Permittivity and get_variables

Fixed testing

Run Details

102 of 102 new or added lines in 5 files covered. (100.0%)

784 of 795 relevant lines covered (98.62%)

0.99 hits per line