search

austin-mroz / STREUSEL

Surface Topology REcovery Using Sampling of ELectric field -- Calculate i) atomic/molecular volumes, ii) pore volumes and surface areas of porous materials, and iii) interaction energies
2 stars 1 forks source link

Improve performance of electric field calculation #1

Closed austin-mroz closed 2 years ago

austin-mroz commented 2 years ago

Significant decrease in time it takes to calculate the electric field magnitude by moving away from nested for loops and taking advantage of numpy.

Co-authored-by: Lukas Turcani lukasturcani@mailbox.org