def molfrag(request):
cls = request.param
return cls(
tmpdir,
freqs=(0.4425,),
damping=0.004556,
pf=penalty_function(2.0 / AU2ANG ** 2),
)
def setUp(self):
self.tmp = os.path.join( os.path.dirname( __file__ ), DIR)
self.mf = MolFrag( tmpdir = self.tmp, max_l =0, pol = 0,
freqs = None,
pf = penalty_function(2.0),
sf = shift_function,
gc = None)
self.maxDiff = None
def molfrag(request):
tmp = os.path.join(os.path.dirname(__file__), DIR)
cls = request.param
return cls(
tmpdir=tmp,
max_l=0,
pol=0,
freqs=None,
pf=penalty_function(2.0),
sf=shift_function,
gc=None,
)
def molfrag(request):
cls = request.param
tmp = pathlib.Path(__file__).parent / DIR
return cls(
tmp,
max_l=2,
pol=2,
freqs=None,
pf=penalty_function(2.0),
sf=shift_function,
gc=None,
)
def setUp(self):
self.m = MolFrag(tmpdir, freqs=(0, ), pf=penalty_function(2.0/AU2ANG**2))
self.maxDiff = None
def molfrag(request):
cls = request.param
return cls(tmpdir, freqs=(0.0,), pf=penalty_function(2.0 / AU2ANG ** 2))
def setUp(self):
# modify Gagliardi penalty function to include unit conversion bug
self.m = MolFrag(tmpdir, freqs=(0.4425,), damping=0.004556, pf=penalty_function(2.0/AU2ANG**2))
from util import full
from util.full import Matrix
from loprop.core import LoPropTransformer, penalty_function, AU2ANG, pairs
from loprop.dalton import MolFragDalton
from loprop.veloxchem import MolFragVeloxChem
from .common import LoPropTestCase
from . import h2o_data as ref
case = "h2o"
thisdir = pathlib.Path(__file__).parent
tmpdir = pathlib.Path(thisdir) / case / "tmp"
settings = dict(
freqs=(0, ),
pf=penalty_function(2.0 / AU2ANG**2),
checkpoint_file=tmpdir / "h2o.loprop.h5",
scf_checkpoint_file=tmpdir / "h2o.scf.h5",
)
@pytest.fixture
def molfrag(request):
cls = request.param
return cls(tmpdir, **settings)
@pytest.fixture
def transformer(request):
cls = request.param
S = cls(tmpdir, **settings).S()