import ase.io
from pypotlib.systems import cu_slab_h2 as cuh2slab
from rgpycrumbs._aux import get_gitroot, getstrform
[docs]
def get_from_gitroot_con(
fname="cuh2.con",
hh_range=cuh2slab.PltRange(low=-0.05, high=5),
h2slab_range=cuh2slab.PltRange(low=-0.05, high=5),
n_points=cuh2slab.PlotPoints(x_npt=40, y_npt=40),
):
cuh2_dat = get_gitroot()
cuh2_min = ase.io.read(getstrform(cuh2_dat / fname))
cuh2_min.calc = cuh2slab.CuH2PotSlab()
true_e_dat = cuh2slab.plt_data(
cuh2_min,
hh_range=hh_range,
h2slab_range=h2slab_range,
n_points=n_points,
)
return true_e_dat
