-
Notifications
You must be signed in to change notification settings - Fork 2
/
process.py
64 lines (49 loc) · 1.89 KB
/
process.py
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
import yaml
from analysis import BH76_analysis,rdir
from os import path
ostr = ',|--,MD,--,--|,|--,MAD,--,--|,|--,RMSD,--,--|\n'
ostr += 'DFA'
for i in range(3):
ostr += ', DFT, DFT@HF, DFT@HF(TS), DFT@LCwPBE'
ostr += '\n'
dfa_l = ['HF','LSDA','PBE','SCAN','r2SCAN','LCwPBE']
for dfa in dfa_l:
dft_fl = dfa + '_BH76/BH76_total.yaml'
if not path.isfile(dft_fl):
BH76_analysis(cdir=dfa+'_BH76/')
dft_d = yaml.load(open(dft_fl,'r'),Loader=yaml.Loader)
if dfa == 'HF':
ostr += '{:}, {:}, , , , {:}, , , , {:}, , , \n'.format(dfa,\
dft_d['Stats']['MD'],dft_d['Stats']['MAD'],dft_d['Stats']['RMSD'])
continue
hfdft_fl = dfa + '@HF_BH76/BH76_total.yaml'
if not path.isfile(hfdft_fl):
BH76_analysis(cdir=dfa+'@HF_BH76/')
hfdft_d = yaml.load(open(hfdft_fl,'r'),Loader=yaml.Loader)
refs = yaml.load(open(rdir + 'BH76_ref_energies.yaml','r'),\
Loader=yaml.Loader)
en_d = {}
for indx in refs:
td = refs[indx]['Stoich']
for aspec in td:
if td[aspec] > 0.0:
en_d[aspec] = hfdft_d['SP'][aspec]
else:
en_d[aspec] = dft_d['SP'][aspec]
BH76_analysis(cdir=dfa+'_BH76/',edict=en_d,fprefix=dfa+'_HF_TS_')
tnm = dfa+'_BH76/'+dfa+'_HF_TS_BH76_total.yaml'
hf_ts_d = yaml.load(open(tnm,'r'),Loader=yaml.Loader)
if dfa == 'LCwPBE':
lc_dft_d = {'Stats': {'MD': '', 'MAD': '', 'RMSD': ''}}
else:
lc_dft_fl = dfa + '@LCwPBE_BH76/BH76_total.yaml'
if not path.isfile(lc_dft_fl):
BH76_analysis(cdir=dfa+'@LCwPBE_BH76/')
lc_dft_d = yaml.load(open(lc_dft_fl,'r'),Loader=yaml.Loader)
ostr += dfa
for stat in ['MD','MAD','RMSD']:
for adict in [dft_d,hfdft_d,hf_ts_d,lc_dft_d]:
ostr += ', {:}'.format(adict['Stats'][stat])
ostr += '\n'
with open('BH76_comp.csv','w+') as tfl:
tfl.write(ostr)