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grab data
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# coding:utf-8
from numpy import *
import matplotlib
import matplotlib.pyplot as plt
import numpy as np
import math
import urllib
import json
def downloadjson(mid, apikey): # 下载json文件，得到字典
apiStem = "https://www.materialsproject.org/rest/v1/materials/%s/vasp?API_KEY=%s" % (mid, apikey)
print apiStem
c=urllib.urlopen(apiStem)
return json.loads(c.read())
def bandstructure(mid, apikey):
apiband = "https://www.materialsproject.org/rest/v1/materials/%s/vasp/bandstructure?API_KEY=%s" % (mid, apikey)
c=urllib.urlopen(apiband)
return json.loads(c.read())
def downloadtofile(mtype, key): # 下载数据到文本
fwtitle = open("example.txt", 'w') # 写title
fwtitle.write('formula\t\tmaterials_id\tspacegroup\tcrystal_system\t\tformatenergy/atom(eV)\t\tbandgap(eV)\n')
fwtitle.close()
dict = downloadjson(mtype, key)
if dict["valid_response"] == False: return -1 # 如果response不存在，直接返回
else:
matdict = dict["response"] # 顺着字典往下搜索
for i in range(len(matdict)):
middle = matdict[i]
mpid = middle["task_ids"][0]
en = middle["energy"]
formation = middle["formation_energy_per_atom"]
unitcell = middle["unit_cell_formula"]
formula = middle["full_formula"]
bandgap = middle["band_gap"]
spacegroup = middle["spacegroup"]["symbol"]
crystal_system = middle["spacegroup"]["crystal_system"]
if spacegroup == None or crystal_system == None: continue # 如果没有晶体结构则舍弃这组数据
else:
catagory(formula, mpid, spacegroup, crystal_system, formation, bandgap)
print "formula: " "%s\n" "materials id: " "%s\n" "spacegroup: " "%s\n" "crystal_system: " "%s\n" "formation_energy_per_atom: " "%f\n" "bandgap: " "%f" % (formula, mpid, spacegroup, crystal_system, formation, bandgap)
def draw(mtype, key):
dict = bandstructure(mtype, key)
if dict["valid_response"] == False: return -1
else:
banddict = dict["response"][0]["bandstructure"]
branches = banddict["branches"]
kpoints = banddict["kpoints"]
spin = banddict["is_spin_polarized"]
bands = banddict["bands"]
fermi_energy = banddict["efermi"]
is_metal = banddict["is_metal"]
vbm = banddict["vbm"]
cbm = banddict["cbm"]
fig = plt.figure(dpi=100)
fig.clf()
ax = fig.add_subplot(111)
if spin == True: # 是否有自旋
draw_band(kpoints, bands, fermi_energy, "1")
draw_band(kpoints, bands, fermi_energy, "-1")
draw_vbm(is_metal, vbm, kpoints, fermi_energy, "1")
draw_vbm(is_metal, vbm, kpoints, fermi_energy, "-1")
draw_cbm(is_metal, cbm, kpoints, fermi_energy, "1")
draw_cbm(is_metal, cbm, kpoints, fermi_energy, "-1")
else:
draw_band(kpoints, bands, fermi_energy, "1")
#draw_vbm(is_metal, vbm, kpoints, fermi_energy, "1")
#draw_cbm(is_metal, cbm, kpoints, fermi_energy, "1")
plt.ylim(-4, 5.3)
plt.yticks(np.linspace(-4, 4, 5, endpoint = True))
d, l = band_ticks(kpoints, branches)
plt.xticks(d, l, fontsize = 10)
for i in range(len(d)):
plt.axvline(d[i], color = "k")
plt.xlabel(r'$\mathrm{Wave\ Vector}$')
plt.ylabel(r'$\mathrm{E\ -\ E_f\ (eV)}$')
plt.show()
def catagory(formula, mpid, spacegroup, crystal_system, formation, bandgap): # 数据美观
fw = open('example.txt', 'a')
if len(formula) < 8:
if len(mpid) < 8:
if len(spacegroup) >= 8:
if len(crystal_system) < 6:
fw.write('%s\t\t%s\t\t%s\t%s\t\t\t%f\t\t%f\n' % (formula, mpid, spacegroup, crystal_system, formation, bandgap))
else:
fw.write('%s\t\t%s\t\t%s\t%s\t\t%f\t\t%f\n' % (formula, mpid, spacegroup, crystal_system, formation, bandgap))
else:
if len(crystal_system) < 6:
fw.write('%s\t\t%s\t\t%s\t\t%s\t\t\t%f\t\t%f\n' % (formula, mpid, spacegroup, crystal_system, formation, bandgap))
else:
fw.write('%s\t\t%s\t\t%s\t\t%s\t\t%f\t\t%f\n' % (formula, mpid, spacegroup, crystal_system, formation, bandgap))
else:
if len(spacegroup) >= 8:
if len(crystal_system) < 6:
fw.write('%s\t\t%s\t%s\t%s\t\t\t%f\t\t%f\n' % (formula, mpid, spacegroup, crystal_system, formation, bandgap))
else:
fw.write('%s\t\t%s\t%s\t%s\t\t%f\t\t%f\n' % (formula, mpid, spacegroup, crystal_system, formation, bandgap))
else:
if len(crystal_system) < 6:
fw.write('%s\t\t%s\t%s\t\t%s\t\t\t%f\t\t%f\n' % (formula, mpid, spacegroup, crystal_system, formation, bandgap))
else:
fw.write('%s\t\t%s\t%s\t\t%s\t\t%f\t\t%f\n' % (formula, mpid, spacegroup, crystal_system, formation, bandgap))
else :
if len(mpid) < 8:
if len(spacegroup) >= 8:
if len(crystal_system) < 6:
fw.write('%s\t%s\t\t%s\t%s\t\t\t%f\t\t%f\n' % (formula, mpid, spacegroup, crystal_system, formation, bandgap))
else:
fw.write('%s\t%s\t\t%s\t%s\t\t%f\t\t%f\n' % (formula, mpid, spacegroup, crystal_system, formation, bandgap))
else:
if len(crystal_system) < 6:
fw.write('%s\t%s\t\t%s\t\t%s\t\t\t%f\t\t%f\n' % (formula, mpid, spacegroup, crystal_system, formation, bandgap))
else:
fw.write('%s\t%s\t\t%s\t\t%s\t\t%f\t\t%f\n' % (formula, mpid, spacegroup, crystal_system, formation, bandgap))
else:
if len(spacegroup) >= 8:
if len(crystal_system) < 6:
fw.write('%s\t%s\t%s\t%s\t\t\t%f\t\t%f\n' % (formula, mpid, spacegroup, crystal_system, formation, bandgap))
else:
fw.write('%s\t%s\t%s\t%s\t\t%f\t\t%f\n' % (formula, mpid, spacegroup, crystal_system, formation, bandgap))
else:
if len(crystal_system) < 6:
fw.write('%s\t%s\t%s\t\t%s\t\t\t%f\t\t%f\n' % (formula, mpid, spacegroup, crystal_system, formation, bandgap))
else:
if formation != None:
fw.write('%s\t%s\t%s\t\t%s\t\t%f\t\t%f\n' % (formula, mpid, spacegroup, crystal_system, formation, bandgap))
fw.close()
def draw_band(kpoints, totalbands, efermi, spin = "1"): # 全部减去费米能级
numkp = len(kpoints);
X = np.linspace(0, 1, numkp, endpoint = True)
bands = totalbands[spin]
for i in range(len(bands)): # 对每一条band做图
if len(bands[i]) == numkp:
bands[i] = [k - efermi for k in bands[i]]
if spin == "1":
plt.plot(X, bands[i], color = "blue", linestyle = "-")
else:
plt.plot(X, bands[i], color = "red", linestyle = "--")
else: continue
def draw_vbm(is_metal, vbm, kpoints, efermi, spin = "1"):
if is_metal:
return -1
energy = vbm["energy"] - efermi
prekpoint_index = vbm["kpoint_index"]
kpoint_index = []
if len(vbm["band_index"][spin]):
if len(prekpoint_index) <= 1:
kpoint_index = prekpoint_index
else:
for i in range(len(prekpoint_index) - 1):
if i == 0:
kpoint_index.append(prekpoint_index[i])
else:
if prekpoint_index[i] == prekpoint_index[i+1] - 1:
kpoint_index.append(prekpoint_index[i])
else: continue
for i in range(len(kpoint_index)):
x = kpoint_index[i] / float(len(kpoints) - 1)
plt.plot(x, energy, color='g', marker='o')
def draw_cbm(is_metal, cbm, kpoints, efermi, spin = "1"):
if is_metal:
return -1
energy = cbm["energy"] - efermi
prekpoint_index = cbm["kpoint_index"]
kpoint_index = []
if len(cbm["band_index"][spin]):
if len(prekpoint_index) <= 1:
kpoint_index = prekpoint_index
else:
for i in range(len(prekpoint_index) - 1):
if i == 0:
kpoint_index.append(prekpoint_index[i])
else:
if prekpoint_index[i] == prekpoint_index[i+1] - 1:
kpoint_index.append(prekpoint_index[i])
else: continue
for i in range(len(kpoint_index)):
x = kpoint_index[i] / float(len(kpoints) - 1)
plt.plot(x, energy, color='r', marker='o')
def band_ticks(kpoints, branches): # 作出规整的x轴标记
preuniq_d = []
preuniq_l = []
uniq_d = []
uniq_l = []
label = ""
for i in range(len(branches)):
name = branches[i]["name"].split("-")
preuniq_l.append(name[0])
preuniq_l.append(name[1])
preuniq_d.append(branches[i]["start_index"])
preuniq_d.append(branches[i]["end_index"])
if len(preuniq_d) == len(preuniq_l):
length = len(preuniq_d)
for i in range(length - 1):
if i == 0:
uniq_d.append(preuniq_d[i])
uniq_l.append(preuniq_l[i])
else:
if preuniq_d[i] == preuniq_d[i+1] - 1:
if preuniq_l[i] == preuniq_l[i+1]:
label = preuniq_l[i]
else:
label = preuniq_l[i] + "|" + preuniq_l[i+1]
uniq_d.append(preuniq_d[i])
uniq_l.append(label)
else: continue
uniq_d.append(preuniq_d[length - 1])
uniq_l.append(preuniq_l[length - 1])
uniq_d = [i / float(len(kpoints) - 1) for i in uniq_d]
for i in range(len(uniq_l)):
label = uniq_l[i]
if label.startswith("\\") or label.find("_") != -1:
label = "$" + label + "$"
uniq_l[i] = label
else: continue
return uniq_d, uniq_l