def test_desc():
fname = os.path.join(
os.path.dirname(__file__), "..", "sklearn", "examples", "POSCAR"
)
poscar = Structure.from_file(fname)
desc = get_comp_descp(poscar)
assert len(desc) == 1557
from monty.json import MontyEncoder, MontyDecoder
from monty.serialization import loadfn, dumpfn
from sklearn.ensemble import RandomForestRegressor, GradientBoostingRegressor
from sklearn.feature_selection import VarianceThreshold
from sklearn.pipeline import Pipeline
import numpy as np
import sys, os
from jarvis.db.static.explore_db import get_3d_dataset, get_2d_dataset
pos = os.path.join(os.path.dirname(__file__), "..", "..", "vasp", "examples",
"SiOptb88", "POSCAR")
# STEP-1: Check if the descriptor array length for POSCAR is 1557 as
# mentioned in https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.083801
s = Structure.from_file(pos)
X = get_comp_descp(s)
print(X, len(X))
# 1557
# STEP-2: Download JARVIS-DFT database for bulk materials
# from https://figshare.com/articles/jdft_3d-7-7-2018_json/6815699
# STEP-3: load data
data = get_3d_dataset() # loadfn("jdft_3d-7-7-2018.json", cls=MontyDecoder)
print("data length", len(data))
print("available keys", data[0].keys())
# Simple function to check if the data is available/float
def isfloat(value):
try:
# coding: utf-8
from jarvis.sklearn.get_desc import get_comp_descp
from pymatgen.core.structure import Structure
from monty.json import MontyEncoder, MontyDecoder
from monty.serialization import loadfn, dumpfn
from sklearn.ensemble import RandomForestRegressor,GradientBoostingRegressor
from sklearn.feature_selection import VarianceThreshold
from sklearn.pipeline import Pipeline
import numpy as np
import sys
#STEP-1: Check if the descriptor array length for POSCAR is 1557 as
# mentioned in https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.083801
s=Structure.from_file('POSCAR')
X=get_comp_descp(s)
print (X,len(X))
#1557
#STEP-2: Download JARVIS-DFT database for bulk materials
#from https://figshare.com/articles/jdft_3d-7-7-2018_json/6815699
#STEP-3: load data
data=loadfn('jdft_3d-7-7-2018.json',cls=MontyDecoder)
print ('data length',len(data))
print ('available keys',data[0].keys())
def isfloat(value):
#Simple function to check if the data is available/float
try:
float(value)
def test_desc():
fname = os.path.join(os.path.dirname(__file__), '..', 'sklearn',
'examples', 'POSCAR')
poscar = Structure.from_file(fname)
desc = get_comp_descp(poscar)
assert len(desc) == 1557
def test_desc(self):
poscar=Structure.from_file(str('../sklearn/examples/POSCAR'))
desc=get_comp_descp(poscar)
self.assertEqual(len(desc), 1557)