shnitsel.core.parse.sharc_icond

Attributes

_re_grads
_re_nacs

Classes

IcondPath

Functions

nans(*dims)
list_iconds([iconds_path, glob_expr])
dims_from_QM_out(f)
dims_from_QM_log(log)
check_dims(pathlist)
dir_of_iconds([path, subset])
dirs_of_iconds([path, levels, subset])
init_iconds(indices, nstates, natoms, **res)
read_iconds(pathlist[, index])
parse_QM_log(log)
parse_QM_log_geom(f, out)
parse_QM_out(f[, out])
iconds_to_frames(iconds)

Module Contents

_re_grads

_re_nacs

class IcondPath

Bases: NamedTuple

idx: int

path: str

nans(*dims)

list_iconds(iconds_path='./iconds/', glob_expr='**/ICOND_*')

dims_from_QM_out(f)

dims_from_QM_log(log)

check_dims(pathlist)

dir_of_iconds(path='./iconds/', *, subset=None)

Parameters:

subset (set | None)

dirs_of_iconds(path='./iconds/', *, levels=1, subset=None)

Parameters:

subset (set | None)

init_iconds(indices, nstates, natoms, **res)

read_iconds(pathlist, index=None)

parse_QM_log(log)

parse_QM_log_geom(f, out)

parse_QM_out(f, out=None)

Parameters:

out (xarray.Dataset | None)

iconds_to_frames(iconds)

Parameters:

iconds (xarray.Dataset)