ELECTRIC - ELECTRIC v1.1

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.

Scientific Software - Peer-reviewed - Arc
Published by janash about 2 years ago

ELECTRIC - v1.0

v1.0

Scientific Software - Peer-reviewed - Arc
Published by valeriewelborn over 5 years ago