Releases: WelbornGroup/ELECTRIC
Releases · WelbornGroup/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.
v1.0
v1.0