def theory_leaf(prefix, root_ds=None):
""" theory leaf DataSeries
"""
loc_dfile = data_files.locator(file_prefix=SPEC_FILE_PREFIX,
map_dct_={
'method': lambda locs: locs[0],
'basis': lambda locs: locs[1],
'orb_type': lambda locs: locs[2]
},
loc_keys=['method', 'basis', 'orb_type'])
_map = _pack_arguments(loc_maps.theory_leaf)
nlocs = _count_arguments(loc_maps.theory_leaf)
return model.DataSeries(prefix,
map_=_map,
nlocs=nlocs,
depth=1,
loc_dfile=loc_dfile,
root_ds=root_ds)
def build_leaf(prefix, root_ds=None):
""" build leaf DataSeries
:param prefix: path to leaf
:type prefix: string
:return: dataseries filesystem object for leaf
:type: DataSeries
"""
loc_dfile = data_files.locator(file_prefix=SPEC_FILE_PREFIX,
map_dct_={'num': lambda locs: locs[0]},
loc_keys=['num'])
_map = _pack_arguments(loc_maps.build_leaf)
nlocs = _count_arguments(loc_maps.build_leaf)
return model.DataSeries(prefix,
map_=_map,
nlocs=nlocs,
depth=1,
loc_dfile=loc_dfile,
root_ds=root_ds,
removable=True)
def cscan_branch2(prefix, root_ds=None):
""" constrained scan branch 1 DataSeries
:param prefix: path to branch
:type prefix: string
:return: dataseries filesystem object for branch
:type: DataSeries
"""
loc_dfile = data_files.locator(
file_prefix=SPEC_FILE_PREFIX,
map_dct_={'coo_names': lambda locs: locs[0]},
loc_keys=['coo_names'])
_map = _pack_arguments(loc_maps.cscan_branch2)
nlocs = _count_arguments(loc_maps.cscan_branch2)
return model.DataSeries(prefix,
map_=_map,
nlocs=nlocs,
depth=1,
loc_dfile=loc_dfile,
root_ds=root_ds)
def species_leaf(prefix, root_ds=None):
""" species leaf DataSeries
"""
loc_dfile = data_files.locator(
file_prefix=SPEC_FILE_PREFIX,
map_dct_={
'inchi': lambda locs: locs[0],
'charge': lambda locs: locs[1],
'multiplicity': lambda locs: locs[2],
'smiles': lambda locs: automol.inchi.smiles(locs[0])
},
loc_keys=['inchi', 'charge', 'multiplicity'])
_map = _pack_arguments(loc_maps.species_leaf)
nlocs = _count_arguments(loc_maps.species_leaf)
return model.DataSeries(prefix,
map_=_map,
nlocs=nlocs,
depth=5,
loc_dfile=loc_dfile,
root_ds=root_ds)
def scan_leaf(prefix, root_ds=None):
""" scan leaf DataSeries
:param prefix: path to leaf
:type prefix: string
:return: dataseries filesystem object for leaf
:type: DataSeries
"""
loc_dfile = data_files.locator(
file_prefix=SPEC_FILE_PREFIX,
# this should actually say coo_vals, but leave for compatibility
map_dct_={'grid_idxs': lambda locs: locs[0]},
loc_keys=['grid_idxs'])
_map = _pack_arguments(loc_maps.scan_leaf)
nlocs = _count_arguments(loc_maps.scan_leaf)
return model.DataSeries(prefix,
map_=_map,
nlocs=nlocs,
depth=1,
loc_dfile=loc_dfile,
root_ds=root_ds)
def cscan_branch1(prefix, root_ds=None):
""" constrained scan branch 2 DataSeries
"""
def _round_values(val_dct):
names = list(val_dct.keys())
vals = [float(round(val, 2)) for val in val_dct.values()]
val_dct = dict(zip(names, vals))
return val_dct
loc_dfile = data_files.locator(
file_prefix=SPEC_FILE_PREFIX,
map_dct_={'cons_coo_vals': lambda locs: _round_values(locs[0])},
loc_keys=['cons_coo_vals'])
_map = _pack_arguments(loc_maps.cscan_branch1)
nlocs = _count_arguments(loc_maps.cscan_branch1)
return model.DataSeries(prefix,
map_=_map,
nlocs=nlocs,
depth=1,
loc_dfile=loc_dfile,
root_ds=root_ds)
def subrun_leaf(prefix, root_ds=None):
""" subrun leaf DataSeries
:param prefix: path to leaf
:type prefix: string
:return: dataseries filesystem object for leaf
:type: DataSeries
"""
loc_dfile = data_files.locator(file_prefix=SPEC_FILE_PREFIX,
map_dct_={
'macro_idx': lambda locs: locs[0],
'micro_idx': lambda locs: locs[1]
},
loc_keys=['macro_idx', 'micro_idx'])
_map = _pack_arguments(loc_maps.subrun_leaf)
nlocs = _count_arguments(loc_maps.subrun_leaf)
return model.DataSeries(prefix,
map_=_map,
nlocs=nlocs,
depth=1,
loc_dfile=loc_dfile,
root_ds=root_ds)
def reaction_leaf(prefix, root_ds=None):
""" reaction leaf DataSeries
:param prefix: path to leaf
:type prefix: string
:return: dataseries filesystem object for leaf
:type: DataSeries
"""
loc_dfile = data_files.locator(
file_prefix=SPEC_FILE_PREFIX,
map_dct_={
'inchis': lambda locs: locs[0],
'charges': lambda locs: locs[1],
'multiplicities': lambda locs: locs[2],
'ts_multiplicity': lambda locs: locs[3],
'smiles': lambda locs: [
list(map(automol.inchi.smiles, locs[0][0])),
list(map(automol.inchi.smiles, locs[0][1]))],
},
loc_keys=['inchis', 'charges', 'multiplicities', 'ts_multiplicity'])
_map = _pack_arguments(loc_maps.reaction_leaf)
nlocs = _count_arguments(loc_maps.reaction_leaf)
return model.DataSeries(prefix, map_=_map, nlocs=nlocs, depth=11,
loc_dfile=loc_dfile, root_ds=root_ds)