from gains.salt_generator import generate_solvent
import salty
from random import randint
model_ID = ["cpt", "density"]
T = [298.1, 298.16]
P = [101, 102]
exp_data = ["cpt", "density"]
data = salty.aggregate_data(exp_data, T=T, P=P)
merged = salty.merge_duplicates(data)
to_hull = merged.iloc[:, 2:4]
target = [0, 0]
simplex_id = 1
token_id = randint(1000, 9999)
generate_solvent(target,
model_ID,
heavy_atom_limit=20,
sim_bounds=[0.55, 1],
hits=10,
write_file=False,
hull=to_hull,
simplex=simplex_id,
exp_data=data,
verbose=0,
gen_token=token_id,
hull_bounds=[0, .1],
inner_search=False,
parent_cap=1,
mutation_cap=1000)
def test_1_model(self):
target = 1000
model_ID = "density_m3"
generate_solvent(target, model_ID, heavy_atom_limit=300)
import gains as genetic
from gains.salt_generator import generate_solvent
import salty
model_ID = ["cpt", "density"]
T = [298.1, 298.16] #select narrow state variable ranges
P = [101, 102] #we will set MD simulation to 101 kPa and 298 K
data = salty.aggregate_data(model_ID, T=T, P=P)
merged = salty.merge_duplicates(data)
to_hull = merged.iloc[:, 2:4]
target = [800, 1200]
generate_solvent(target,
model_ID,
heavy_atom_limit=21,
sim_bounds=[0, 1],
hits=62,
write_file=True,
hull=to_hull)
def test_1_model(self):
target = [1000, 1000]
model_ID = ["cpt", "density"]
generate_solvent(target, model_ID, heavy_atom_limit=300, seed=123)
import salty
model_ID = ["cpt_1", "density_1"]
T = [298.1, 298.16] # select narrow state variable ranges
P = [101, 102] # we will set MD simulation to 101 kPa and 298 K
exp_data = ["cpt", "density"]
data = salty.aggregate_data(exp_data, T=T, P=P)
merged = salty.merge_duplicates(data)
to_hull = merged.iloc[:, 2:4]
target = [1000, 1000]
### need to figure out convex strat
### something like convex_ID = some number
### that is attached during setup.py
simplex_id = 0 # from 0 to len(simplices)
####hull will now have to include the simplex ID
generate_solvent(target,
model_ID,
heavy_atom_limit=20,
sim_bounds=[0.8, 1],
hits=5,
write_file=True,
hull=to_hull,
simplex=simplex_id,
path='/home/wesleybeckner/Dropbox/Python/py3/gains/scripts'
'/adl_models',
exp_data=data)