write(filename=('reactions_xsimple.%s.db' % formula),
images=m, format='db', cmr_params=cmr_params)
# analyse the results with CMR
from cmr.ui import DirectoryReader
reader = DirectoryReader('.')
# read all compounds in the project calculated with EMT
all = reader.find(name_value_list=[('calculator', 'EMT')],
keyword_list=[project_id])
all.print_table(0, columns=["formula", "ase_potential_energy"])
print
group = cmr.create_group()
group_vars = {"reaction":reaction, "output":"group.db"}
sum = 0.0
for (formula, coef) in reaction:
data = all.get("formula", formula)
if data is None:
print "%s is missing"%formula
sum = None
break
sum += coef*data["ase_potential_energy"]
group.add(data["db_hash"])
group_vars["result"] = sum
group.write(group_vars)
print "Energy: ",sum
group.dump()
cmr_params=cmr_params)
# analyse the results with CMR
from cmr.ui import DirectoryReader
reader = DirectoryReader('.')
# read all compounds in the project calculated with EMT
all = reader.find(name_value_list=[('calculator', 'EMT')],
keyword_list=[project_id])
all.print_table(0, columns=["formula", "ase_potential_energy"])
print
group = cmr.create_group()
group_vars = {"reaction": reaction, "output": "group.db"}
sum = 0.0
for (formula, coef) in reaction:
data = all.get("formula", formula)
if data is None:
print "%s is missing" % formula
sum = None
break
sum += coef * data["ase_potential_energy"]
group.add(data["db_hash"])
group_vars["result"] = sum
group.write(group_vars)
print "Energy: ", sum
group.dump()