from os.path import abspath, dirname, join as path_join
# You probably have to have psi4 installed as a python module for this to work
from computation_cache import ComputationCache
# You will also need a fairly recent version of numpy (which grendel depends on)
import numpy
from grendel import Molecule, Tensor
# Create a (hidden) ComputationCache in a folder named ".comp_cache" in the same
# directory as this script.
my_dir = dirname(abspath(__file__))
comp_cache = ComputationCache(
# The path to the root folder that the ComputationCache will store its data in.
path_join(my_dir, ".comp_cache"),
# Allow the ComputationCache constructor to create the directory if one does not
# already exist (the default for this option is False).
make_directory=True
)
# Create a CachedComputation object which can retrieve data for a given Molecule
# in a cached manner. For larger-scale projects, it is probably better to
# wrap this as an attribute in a subclass of grendel.Molecule (examples of this
# will be given elsewhere), but for this simple example, using the bare
# CachedComputation object will suffice.
comp = comp_cache.get_computation(
# The first argument can be an xyz string (as shown here) or anything else
# for which grendel.Molecule(arg) returns something sensible. It can
# also be a grendel.Molecule instance, which is necessary to access more
# complicated features like charge and multiplicity.
"""
from os.path import abspath, dirname, join as path_join
from computation_cache import ComputationCache
import numpy
from grendel import Molecule, Tensor, DeclareIndexRange
# The first example in schwarz_1.py shows some basic usage of the
# computation_cache module. Some more advanced features will be
# introduced in this script.
# The parts between these markers is unchanged from schwarz_1.py.
# For brevity, the documentation has been removed from this part.
# Read through schwarz_1.py first before reading this script.
#------------- Begin documented in schwarz_1.py -------------#
my_dir = dirname(abspath(__file__))
comp_cache = ComputationCache(
path_join(my_dir, ".comp_cache"),
make_directory=True
)
comp = comp_cache.get_computation(
"""
8
Ethane
C 0.76500000 0.00000000 -0.00000000
C -0.76500000 -0.00000000 -0.00000000
H 1.12830000 -0.51380000 0.89000000
H 1.12830000 -0.51380000 -0.89000000
H 1.12830000 1.02770000 0.00000000
H -1.12830000 0.51380000 0.89000000
H -1.12830000 0.51380000 -0.89000000
H -1.12830000 -1.02770000 0.00000000
""",
