def randomDisplacements(self, POSCAR):
from os import path
from aBuild.database.crystal import Crystal
toRelax = path.join(self.root, 'fitting', 'mtp', 'to_relax.cfg')
for i in range(1000):
thisCrystal = Crystal(POSCAR, systemSpecies=self.species)
thisCrystal.randomDisplace()
print(thisCrystal.lines('mtprelax'))
with open(toRelax, 'a+') as f:
f.writelines('\n'.join(thisCrystal.lines('mtprelax')))
for i in dataSet.crystals:
for j in predictSet.crystals:
if j.title.strip() == i.title.strip():
print("Found match")
diffsEnergy.append(i.results["energyF"] - j.results["energyF"])
diffsForces.append(average(norm(array(i.results["forces"]) - array(j.results["forces"]), axis = 1)))
from matplotlib import pyplot
pyplot.subplot(121)
pyplot.hist(diffsEnergy,bins = 30)
pyplot.subplot(122)
pyplot.hist(diffsForces,bins = 30)
pyplot.savefig('errorPlot.png')
#pyplot.savefig('errorForces.png')
def randomDisplacements(self,POSCAR):
from os import path
from aBuild.database.crystal import Crystal
toRelax = path.join(self.root,'fitting','mtp','to_relax.cfg')
for i in range(1000):
thisCrystal = Crystal(POSCAR,systemSpecies = self.species)
thisCrystal.randomDisplace()
print(thisCrystal.lines('mtprelax'))
with open(toRelax, 'a+') as f:
f.writelines('\n'.join(thisCrystal.lines('mtprelax')))