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1
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"""
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2
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test_confs_to_psi.py
|
|
3
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|
"""
|
|
4
|
0
|
import sys
|
|
5
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0
|
import os
|
|
6
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0
|
import pytest
|
|
7
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0
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import shutil
|
|
8
|
|
|
|
9
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|
# define location of input files for testing
|
|
10
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0
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mydir = os.path.dirname(os.path.abspath(__file__))
|
|
11
|
|
|
|
12
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|
# import functions to aid testing
|
|
13
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0
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sys.path.append(os.path.join(os.path.dirname(__file__), 'helpers'))
|
|
14
|
0
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from helper import *
|
|
15
|
|
|
|
16
|
0
|
from quanformer.confs_to_psi import *
|
|
17
|
|
|
|
18
|
|
# -----------------------
|
|
19
|
|
|
|
20
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0
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def test_make_hessian():
|
|
21
|
0
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mol = read_mol(os.path.join(mydir, 'data_tests', 'methane_c2p.sdf'))
|
|
22
|
0
|
test_string = make_psi_input(mol, mol.GetTitle(), 'mp2', 'aug-cc-pVTZ',
|
|
23
|
|
'hess')
|
|
24
|
0
|
assert "H, wfn = hessian('mp2', return_wfn=True)" in test_string
|
|
25
|
0
|
assert "wfn.hessian().print_out()" in test_string
|
|
26
|
|
|
|
27
|
|
|
|
28
|
0
|
def test_make_frozen():
|
|
29
|
0
|
mol = read_mol(os.path.join(mydir, 'data_tests', 'freeze.sdf'))
|
|
30
|
0
|
test_string = make_psi_input(mol, mol.GetTitle(), 'mp2', 'aug-cc-pVTZ')
|
|
31
|
0
|
assert "4 xyz" in test_string
|
|
32
|
0
|
assert "1 xyz" in test_string
|
|
33
|
0
|
assert "3 xyz" in test_string
|
|
34
|
0
|
assert "12 xyz" in test_string
|
|
35
|
|
|
|
36
|
|
|
|
37
|
0
|
def test_make_dfmp2_dunning():
|
|
38
|
0
|
mol = read_mol(os.path.join(mydir, 'data_tests', 'methane_c2p.sdf'))
|
|
39
|
0
|
test_string = make_psi_input(mol, mol.GetTitle(), 'mp2', 'aug-cc-pVTZ')
|
|
40
|
0
|
assert "df_basis_mp2" not in test_string
|
|
41
|
|
|
|
42
|
|
|
|
43
|
0
|
def test_make_dfmp2_qzvpd():
|
|
44
|
0
|
mol = read_mol(os.path.join(mydir, 'data_tests', 'methane_c2p.sdf'))
|
|
45
|
0
|
test_string = make_psi_input(mol, mol.GetTitle(), 'mp2', 'def2-qzvpd')
|
|
46
|
0
|
assert "df_basis_mp2" not in test_string
|
|
47
|
0
|
return
|
|
48
|
|
|
|
49
|
|
|
|
50
|
0
|
def test_make_dfmp2_svpp():
|
|
51
|
0
|
mol = read_mol(os.path.join(mydir, 'data_tests', 'methane_c2p.sdf'))
|
|
52
|
0
|
test_string = make_psi_input(mol, mol.GetTitle(), 'mp2', 'def2-sv(p)')
|
|
53
|
0
|
assert "def2-sv_p_-ri" in test_string
|
|
54
|
0
|
return
|
|
55
|
|
|
|
56
|
|
|
|
57
|
0
|
def test_confs_to_psi():
|
|
58
|
0
|
confs_to_psi(
|
|
59
|
|
os.path.join(mydir, 'data_tests', 'methane_c2p.sdf'), 'mp2',
|
|
60
|
|
'def2-sv(p)')
|
|
61
|
|
# check file byte size (this line should be updated if confs_to_psi changes)
|
|
62
|
0
|
assert os.path.getsize(os.path.join('methane', '1', 'input.dat')) == 358
|
|
63
|
0
|
shutil.rmtree('methane')
|
|
64
|
0
|
return
|
|
65
|
|
|
|
66
|
|
|
|
67
|
0
|
def test_confs_to_psi_json():
|
|
68
|
0
|
confs_to_psi(
|
|
69
|
|
os.path.join(mydir, 'data_tests', 'methane_c2p.sdf'),
|
|
70
|
|
'mp2',
|
|
71
|
|
'def2-sv(p)',
|
|
72
|
|
calctype='spe',
|
|
73
|
|
via_json=True)
|
|
74
|
|
# check file byte size (this line should be updated if confs_to_psi changes)
|
|
75
|
0
|
assert os.path.getsize(os.path.join('methane', '1', 'input.py')) == 1032
|
|
76
|
0
|
shutil.rmtree('methane')
|
|
77
|
0
|
return
|
|
78
|
|
|
|
79
|
|
|
|
80
|
|
# test manually without pytest
|
|
81
|
0
|
if 0:
|
|
82
|
|
test_confs_to_psi()
|
vtlim