def test_recon_2b():
res = intf_dftd3.from_arrays(name_hint='pbe', level_hint='d3')
assert compare_dicts(dpbed3zero, res, 4, sys._getframe().f_code.co_name)
assert compare_strings('PBE-D3', compute_key(res), 'key')
res = intf_dftd3.from_arrays(
name_hint=res['fctldash'], level_hint=res['dashlevel'], param_tweaks=res['dashparams'])
assert compare_dicts(dpbed3zero, res, 4, sys._getframe().f_code.co_name + ' idempotent')
def test_recon_1d():
res = intf_dftd3.from_arrays(name_hint='b3lyp', level_hint='d3bJ', param_tweaks={'a2': 4.4211})
assert compare_dicts(db3lypd3bj, res, 4, sys._getframe().f_code.co_name)
assert compare_strings('B3LYP-D3(BJ)', compute_key(res), 'key')
res = intf_dftd3.from_arrays(
name_hint=res['fctldash'], level_hint=res['dashlevel'], param_tweaks=res['dashparams'])
assert compare_dicts(db3lypd3bj, res, 4, sys._getframe().f_code.co_name + ' idempotent')
def test_recon_2c():
res = intf_dftd3.from_arrays(name_hint='pbe-d3')
assert compare_dicts(dpbed3zero, res, 4, sys._getframe().f_code.co_name)
res = intf_dftd3.from_arrays(name_hint=res['fctldash'],
level_hint=res['dashlevel'],
param_tweaks=res['dashparams'])
assert compare_dicts(dpbed3zero, res, 4,
sys._getframe().f_code.co_name + ' idempotent')
def test_recon_2b():
res = intf_dftd3.from_arrays(name_hint='pbe', level_hint='d3')
assert compare_dicts(dpbed3zero, res, 4, sys._getframe().f_code.co_name)
assert compare_strings('PBE-D3', compute_key(res), 'key')
res = intf_dftd3.from_arrays(name_hint=res['fctldash'],
level_hint=res['dashlevel'],
param_tweaks=res['dashparams'])
assert compare_dicts(dpbed3zero, res, 4,
sys._getframe().f_code.co_name + ' idempotent')
def test_recon_1i():
res = intf_dftd3.from_arrays(name_hint='b3lyp-d3bj',
param_tweaks={'a2': 4.4211})
assert compare_dicts(db3lypd3bj, res, 4, sys._getframe().f_code.co_name)
res = intf_dftd3.from_arrays(name_hint=res['fctldash'],
level_hint=res['dashlevel'],
param_tweaks=res['dashparams'])
assert compare_dicts(db3lypd3bj, res, 4,
sys._getframe().f_code.co_name + ' idempotent')
def test_recon_1b():
res = intf_dftd3.from_arrays(name_hint='b3LYP', level_hint='D3bj')
assert compare_dicts(db3lypd3bj, res, 4, sys._getframe().f_code.co_name)
assert compare_strings('B3LYP-D3(BJ)', compute_key(res), 'key')
res = intf_dftd3.from_arrays(name_hint=res['fctldash'],
level_hint=res['dashlevel'],
param_tweaks=res['dashparams'])
assert compare_dicts(db3lypd3bj, res, 4,
sys._getframe().f_code.co_name + ' idempotent')
def test_recon_1e():
ans = copy.deepcopy(db3lypd3bj)
ans['fctldash'] = ''
ans['dashparams']['a2'] = 5.4211
res = intf_dftd3.from_arrays(verbose=3, name_hint='b3lyp', level_hint='d3bJ', param_tweaks={'a2': 5.4211})
assert compare_dicts(ans, res, 4, sys._getframe().f_code.co_name)
#assert compare_strings('-D3BJ', compute_key(res), 'key')
assert compare_strings('', compute_key(res), 'key')
res = intf_dftd3.from_arrays(
verbose=3, name_hint=res['fctldash'], level_hint=res['dashlevel'], param_tweaks=res['dashparams'])
assert compare_dicts(ans, res, 4, sys._getframe().f_code.co_name + ' idempotent')
def test_recon_1c():
res = intf_dftd3.from_arrays(param_tweaks={
's8': 1.9889,
's6': 1.0,
'a2': 4.4211,
'a1': 0.3981
},
level_hint='d3bj')
assert compare_dicts(db3lypd3bj, res, 4, sys._getframe().f_code.co_name)
assert compare_strings('B3LYP-D3(BJ)', compute_key(res), 'key')
res = intf_dftd3.from_arrays(name_hint=res['fctldash'],
level_hint=res['dashlevel'],
param_tweaks=res['dashparams'])
assert compare_dicts(db3lypd3bj, res, 4,
sys._getframe().f_code.co_name + ' idempotent')
def test_recon_2e():
ans = {'dashlevel': 'chg', 'dashparams': {'s6': 4.05}, 'fctldash': 'asdf-d4', 'dashparams_citation': ' mypaper\n'}
supp = {'chg': {'definitions': {'asdf-d4': {'params': {'s6': 4.05}, 'citation': ' mypaper\n'}}}}
res = intf_dftd3.from_arrays(name_hint='asdf-d4', level_hint='chg', dashcoeff_supplement=supp)
print(res)
assert compare_dicts(ans, res, 4, sys._getframe().f_code.co_name)
with pytest.raises(qcdb.ValidationError):
intf_dftd3.from_arrays(name_hint=res['fctldash'], level_hint=res['dashlevel'], param_tweaks=res['dashparams'])
res = intf_dftd3.from_arrays(
name_hint=res['fctldash'],
level_hint=res['dashlevel'],
param_tweaks=res['dashparams'],
dashcoeff_supplement=supp)
assert compare_dicts(ans, res, 4, sys._getframe().f_code.co_name + ' idempotent')
def test_recon_1j():
with pytest.raises(qcdb.ValidationError):
res = intf_dftd3.from_arrays(name_hint='b3lyp-d3bj',
param_tweaks={
'a2': 4.4211,
'zzz': 0.0
})
def test_recon_1e():
ans = copy.deepcopy(db3lypd3bj)
ans['fctldash'] = ''
ans['dashparams']['a2'] = 5.4211
res = intf_dftd3.from_arrays(verbose=3,
name_hint='b3lyp',
level_hint='d3bJ',
param_tweaks={'a2': 5.4211})
assert compare_dicts(ans, res, 4, sys._getframe().f_code.co_name)
#assert compare_strings('-D3BJ', compute_key(res), 'key')
assert compare_strings('', compute_key(res), 'key')
res = intf_dftd3.from_arrays(verbose=3,
name_hint=res['fctldash'],
level_hint=res['dashlevel'],
param_tweaks=res['dashparams'])
assert compare_dicts(ans, res, 4,
sys._getframe().f_code.co_name + ' idempotent')
def test_recon_2e():
ans = {
'dashlevel': 'chg',
'dashparams': {
's6': 4.05
},
'fctldash': 'asdf-d4',
'dashparams_citation': ' mypaper\n'
}
supp = {
'chg': {
'definitions': {
'asdf-d4': {
'params': {
's6': 4.05
},
'citation': ' mypaper\n'
}
}
}
}
res = intf_dftd3.from_arrays(name_hint='asdf-d4',
level_hint='chg',
dashcoeff_supplement=supp)
print(res)
assert compare_dicts(ans, res, 4, sys._getframe().f_code.co_name)
with pytest.raises(qcdb.ValidationError):
intf_dftd3.from_arrays(name_hint=res['fctldash'],
level_hint=res['dashlevel'],
param_tweaks=res['dashparams'])
res = intf_dftd3.from_arrays(name_hint=res['fctldash'],
level_hint=res['dashlevel'],
param_tweaks=res['dashparams'],
dashcoeff_supplement=supp)
assert compare_dicts(ans, res, 4,
sys._getframe().f_code.co_name + ' idempotent')
def test_recon_1h():
with pytest.raises(qcdb.ValidationError):
res = intf_dftd3.from_arrays(level_hint='d3bJ',
param_tweaks={'s6': 5.4211})
def test_recon_2d():
with pytest.raises(qcdb.ValidationError):
res = intf_dftd3.from_arrays(name_hint='asdf-d4')
def test_recon_2c():
res = intf_dftd3.from_arrays(name_hint='pbe-d3')
assert compare_dicts(dpbed3zero, res, 4, sys._getframe().f_code.co_name)
res = intf_dftd3.from_arrays(
name_hint=res['fctldash'], level_hint=res['dashlevel'], param_tweaks=res['dashparams'])
assert compare_dicts(dpbed3zero, res, 4, sys._getframe().f_code.co_name + ' idempotent')
def test_recon_1j():
with pytest.raises(qcdb.ValidationError):
res = intf_dftd3.from_arrays(name_hint='b3lyp-d3bj', param_tweaks={'a2': 4.4211, 'zzz': 0.0})
def test_recon_1i():
res = intf_dftd3.from_arrays(name_hint='b3lyp-d3bj', param_tweaks={'a2': 4.4211})
assert compare_dicts(db3lypd3bj, res, 4, sys._getframe().f_code.co_name)
res = intf_dftd3.from_arrays(
name_hint=res['fctldash'], level_hint=res['dashlevel'], param_tweaks=res['dashparams'])
assert compare_dicts(db3lypd3bj, res, 4, sys._getframe().f_code.co_name + ' idempotent')
def test_recon_1h():
with pytest.raises(qcdb.ValidationError):
res = intf_dftd3.from_arrays(level_hint='d3bJ', param_tweaks={'s6': 5.4211})
def test_recon_1g():
with pytest.raises(qcdb.ValidationError):
intf_dftd3.from_arrays(name_hint='fakeb3lyp', level_hint='d3bJ', param_tweaks={'s6': 5.4211})
def test_recon_1g():
with pytest.raises(qcdb.ValidationError):
intf_dftd3.from_arrays(name_hint='fakeb3lyp',
level_hint='d3bJ',
param_tweaks={'s6': 5.4211})
def test_recon_2d():
with pytest.raises(qcdb.ValidationError):
res = intf_dftd3.from_arrays(name_hint='asdf-d4')