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1
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"""
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2
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test_proc_tags.py
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3
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"""
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4
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0
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import sys
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5
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import os
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6
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import pytest
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7
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8
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# define location of input files for testing
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9
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0
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mydir = os.path.dirname(os.path.abspath(__file__))
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10
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11
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# import functions to aid testing
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12
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sys.path.append(os.path.join(os.path.dirname(__file__), 'helpers'))
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13
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from helper import *
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14
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15
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from quanformer.proc_tags import *
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16
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17
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# -----------------------
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18
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19
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0
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def test_define_tag():
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20
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tag = define_tag("QM opt energy", "Psi4", "mp2", "def2-SV(P)")
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21
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assert tag == "QM Psi4 Final Opt. Energy (Har) mp2/def2-SV(P)"
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22
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tag = define_tag("QM opt energy scs", "Psi4", "mp2", "def2-SV(P)")
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23
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assert tag == "QM Psi4 Final Opt. Energy (Har) SCS-mp2/def2-SV(P)"
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24
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tag = define_tag("QM opt energy initial", "Psi4", "mp2", "def2-SV(P)")
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25
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assert tag == "QM Psi4 Initial Opt. Energy (Har) mp2/def2-SV(P)"
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26
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tag = define_tag("QM spe", "Psi4", "mp2", "def2-SV(P)")
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27
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assert tag == "QM Psi4 Final Single Pt. Energy (Har) mp2/def2-SV(P)"
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28
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tag = define_tag("QM spe scs", "Psi4", "mp2", "def2-SV(P)")
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29
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assert tag == "QM Psi4 Final Single Pt. Energy (Har) SCS-mp2/def2-SV(P)"
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30
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tag = define_tag("MM opt energy", None, None, None)
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31
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assert tag == "MM Szybki SD Energy"
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32
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tag = define_tag("original index", None, None, None)
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33
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assert tag == "Original omega conformer number"
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34
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tag = define_tag("opt runtime", "Psi4", "mp2", "def2-SV(P)")
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35
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assert tag == "QM Psi4 Opt. Runtime (sec) mp2/def2-SV(P)"
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36
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tag = define_tag("spe runtime", "Psi4", "mp2", "def2-SV(P)")
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37
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assert tag == "QM Psi4 Single Pt. Runtime (sec) mp2/def2-SV(P)"
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38
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tag = define_tag("opt step", "Psi4", "mp2", "def2-SV(P)")
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39
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assert tag == "QM Psi4 Opt. Steps mp2/def2-SV(P)"
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40
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41
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0
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def test_get_sd_list():
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42
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0
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mols = read_mol(os.path.join(mydir, 'data_tests', 'two_alkanes_prefilt.sdf'), True)
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43
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mol = next(mols)
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44
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data = get_sd_list(mol, "MM opt energy")
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45
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assert len(data) == 9
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46
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assert data[3] == '6.736580988585'
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47
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|
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48
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0
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def test_get_sd_list_fail():
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49
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0
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mols = read_mol(os.path.join(mydir, 'data_tests', 'two_alkanes_prefilt.sdf'), True)
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50
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0
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mol = next(mols)
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51
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0
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with pytest.raises(NameError):
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52
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0
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data = get_sd_list(mol, "blah")
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53
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assert True
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54
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55
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0
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def test_set_sd_tags_hess():
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56
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mol = read_mol(os.path.join(mydir, 'data_tests', 'methane_c2p.sdf'))
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57
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0
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props = {
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58
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'method': 'test-m',
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59
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'basis': 'test-b',
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60
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'package': 'test-p',
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61
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'time': -1
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62
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}
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63
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0
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set_sd_tags(mol, props, 'hess')
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64
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0
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assert oechem.OEHasSDData(
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65
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mol, "QM test-p Hessian Runtime (sec) test-m/test-b") == True
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66
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0
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assert oechem.OEGetSDData(
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67
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mol, "QM test-p Hessian Runtime (sec) test-m/test-b") == '-1'
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68
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|
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69
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|
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70
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0
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def test_set_sd_tags_spe_notfinish():
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71
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0
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mol = read_mol(os.path.join(mydir, 'data_tests', 'methane_c2p.sdf'))
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72
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0
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props = {
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73
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'method': 'test-m',
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74
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'basis': 'test-b',
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75
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'package': 'test-p',
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76
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'time': -1
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77
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}
|
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78
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0
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set_sd_tags(mol, props, 'spe')
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|
79
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0
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assert oechem.OEHasSDData(
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|
80
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mol, "QM test-p Single Pt. Runtime (sec) test-m/test-b") == True
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81
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0
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assert oechem.OEGetSDData(
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82
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mol, "QM test-p Single Pt. Runtime (sec) test-m/test-b") == '-1'
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83
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0
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assert oechem.OEHasSDData(mol, "Note on Single Pt. test-m/test-b") == True
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84
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0
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assert oechem.OEGetSDData(
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|
85
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mol, "Note on Single Pt. test-m/test-b") == "JOB DID NOT FINISH"
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|
86
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|
|
|
87
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|
|
|
88
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0
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def test_set_sd_tags_spe_didfinish():
|
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89
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0
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mol = read_mol(os.path.join(mydir, 'data_tests', 'methane_c2p.sdf'))
|
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90
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0
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props = {
|
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91
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'method': 'test-m',
|
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92
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'basis': 'test-b',
|
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93
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'package': 'test-p',
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94
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'time': -1,
|
|
95
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'finalEnergy': -2
|
|
96
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|
}
|
|
97
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0
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set_sd_tags(mol, props, 'spe')
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98
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0
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assert oechem.OEHasSDData(
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99
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mol, "QM test-p Single Pt. Runtime (sec) test-m/test-b") == True
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100
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0
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assert oechem.OEGetSDData(
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|
101
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mol, "QM test-p Single Pt. Runtime (sec) test-m/test-b") == '-1'
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|
102
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0
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assert oechem.OEHasSDData(
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|
103
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mol, "QM test-p Final Single Pt. Energy (Har) test-m/test-b") == True
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104
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0
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assert oechem.OEGetSDData(
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|
105
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mol, "QM test-p Final Single Pt. Energy (Har) test-m/test-b") == '-2'
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|
106
|
|
|
|
107
|
|
|
|
108
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0
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def test_set_sd_tags_spe_scs():
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109
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# TODO
|
|
110
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0
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pass
|
|
111
|
|
|
|
112
|
|
|
|
113
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0
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def test_set_sd_tags_opt():
|
|
114
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|
# TODO
|
|
115
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0
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pass
|
|
116
|
|
|
|
117
|
|
|
|
118
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0
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def test_set_sd_tags_opt_scs():
|
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119
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# TODO
|
|
120
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0
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pass
|
|
121
|
|
|
|
122
|
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|
|
123
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0
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def test_delete_tag():
|
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124
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0
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mols = read_mol(os.path.join(mydir, 'data_tests', 'carbon-222.sdf'), True)
|
|
125
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0
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mol = next(mols)
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126
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0
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conf = list(mol.GetConfs())[0]
|
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127
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0
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taglabel = 'MM Szybki SD Energy'
|
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128
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0
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assert oechem.OEHasSDData(conf, taglabel) == True
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129
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0
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delete_tag(mol, taglabel)
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130
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0
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assert oechem.OEHasSDData(conf, taglabel) == False
|
|
131
|
|
|
|
132
|
|
|
|
133
|
|
# test manually without pytest
|
|
134
|
|
if 1:
|
|
135
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0
|
test_get_sd_list()
|
vtlim