Releases · WelbornGroup/ELECTRIC

This release contains improvements in calculation efficiency and expands the information/analysis available from ELECTRIC.

Calculation/combination of ELECTRIC field components has been updated. Looping over dataframes and columns are replaced with more efficient operations, resulting in a large speed-up for the calculation.
ELECTRIC now outputs electric field components at a probe atom of interest rather than only being able to perform a projection. A new file ef_components.csv is created when ELECTRIC is run.
You can now choose to skip projection of electric fields by adding the argument --components-only. This type of argument was chosen to keep consistency with older ELECTRIC versions.
The documentation is updated with information on the new file.
A conda environment is now available for installing package dependencies.

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