def get_optim_spawner(self, coords1, coords2):
import os
from pele.config import config
optim = config.get("exec", "AMBOPTIM")
optim = os.path.expandvars(os.path.expanduser(optim))
print "optim executable", optim
return AmberSpawnOPTIM(coords1, coords2, self, OPTIM=optim, tempdir=False)
def get_optim_spawner(self, coords1, coords2):
import os
from pele.config import config
optim = config.get("exec", "AMBOPTIM")
optim = os.path.expandvars(os.path.expanduser(optim))
print "optim executable", optim
return AmberSpawnOPTIM(coords1,
coords2,
self,
OPTIM=optim,
tempdir=False)
def spawnlj(**kwargs):
from pele.systems import LJCluster
from pele.config import config
import os
natoms = 13
sys = LJCluster(natoms)
db = sys.create_database()
x1, E1 = sys.get_random_minimized_configuration()[:2]
x2, E2 = sys.get_random_minimized_configuration()[:2]
m1 = db.addMinimum(E1, x1)
m2 = db.addMinimum(E2, x2)
optim = "/home/js850/git/OPTIM/source/build/OPTIM"
optim = config.get("exec", "OPTIM")
optim = os.path.expandvars(os.path.expanduser(optim))
spawner = SpawnOPTIM_LJ(x1, x2, sys, OPTIM=optim, **kwargs)
spawner.run()
spawner.load_results(db)
def spawnlj(**kwargs):
from pele.systems import LJCluster
from pele.config import config
import os
natoms = 13
sys = LJCluster(natoms)
db = sys.create_database()
x1, E1 = sys.get_random_minimized_configuration()[:2]
x2, E2 = sys.get_random_minimized_configuration()[:2]
m1 = db.addMinimum(E1, x1)
m2 = db.addMinimum(E2, x2)
optim = "/home/js850/git/OPTIM/source/build/OPTIM"
optim = config.get("exec", "OPTIM")
optim = os.path.expandvars(os.path.expanduser(optim))
spawner = SpawnOPTIM_LJ(x1, x2, sys, OPTIM=optim, **kwargs)
spawner.run()
spawner.load_results(db)
