v0.5.2

Add two new geometry manipulation tools along with the existing one.

v0.5.1

Shift the FEE with average potential at PZC, if --shift-avg is used.

v0.5.0

Change the workflow: separate the extract (ei-extract-data) and compute (ei-compute-fee) step, since extracting data takes a loooot of times if you want to check different strategies to compute FEE ;)

v0.4.2

• Correctly handle missing + extra points with the integration for HBM method.
• Provide ei-xy-average to compute XY-average of LOCPOT, CHGCAR or other files with similar layout (e.g., LRHOB)

v0.4.1

Allow additional points, using, e.g., additional: [10.0, 10.1] in ec_interface.yml.

v0.4.0

Implement actual treatment for HBM, as described here.

v0.2.1

Fix z-value in charge_density_xy_avg.csv and local_potential_xy_avg.csv

First release

First public release.

Working package, with minimal tests and documentation.