from pysisyphus.constants import AU2KJPERMOL, AU2KCALPERMOL, AU2EV, ANG2BOHR, BOHR2M
import numpy as np
import yaml
from yaml.constructor import ConstructorError
_UNIT_MAP = {
# Energies are converted to Hartree (E_h)
"Eh": 1,
"kJpermol": 1 / AU2KJPERMOL, # kJ mol⁻¹
"kcalpermol": 1 / AU2KCALPERMOL, # kcal mol⁻¹
"eV": 1 / AU2EV, # eV
# Times are converted to fs (1e-15 s)
"fs": 1,
"ps": 1e-3,
"ns": 1e-6,
# Lengths are converted to Bohr (a_0)
"a0": 1,
"angstrom": ANG2BOHR,
"nm": 1 / BOHR2M * 1e9,
"deg": np.pi / 180.0,
}
_UNITS = list(_UNIT_MAP.keys())
UNITS = _UNITS
[docs]
def get_constructor(unit):
conv = _UNIT_MAP[unit]
def constructor(loader, node):
try:
data = float(loader.construct_scalar(node)) * conv
except ConstructorError:
data = np.array(loader.construct_sequence(node), dtype=float) * conv
return data
return constructor
[docs]
def get_loader(units=_UNITS):
loader = yaml.SafeLoader
for unit in units:
tag = f"!{unit}"
loader.add_constructor(tag, get_constructor(unit))
return loader