aimDIAS 1.0.0

Very fast D/I analysis with aimnet2

aimDIAS

Super fast Distortion Interaction analysis( or Activation strain analysis ) with aimnet2 calculator

Usage

For detail, see docs/*

• Draw your molecule

from aimDIAS import draw_xyz

draw_xyz("h2o.xyz", charge=0)

• Run calculation

from aimDIAS import aimDIAS_run

fp = {
  "frag_1" : (-1, [1, 2]),
  "frag_2" : (+1, [3])
  }

aimDIAS_run(trajFile="h2o.xyz", fragments_params=fp)

• Plot your Result without calculation

from aimDIAS import aimDIAS_run

gp = {"distance" : "1 2"}

fp = {
  "frag_1" : (-1, [1, 2]),
  "frag_2" : (+1, [3])
  }

aimDIAS_run(trajFile="h2o.xyz", fragments_params=fp, mode="plot", axis_type="distance", geo_param=gp)

Note

Beta release