[ase-users] Issues during ase test
Trevor Price
tdprice at ucdavis.edu
Sat Apr 10 23:29:53 CEST 2021
I included the list of my errors below. Any idea what I should do? I
used pip install ase to install ase.
==================================== ERRORS
====================================
*______________________ ERROR at setup of test_check_atoms
______________________*
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/test_vasp_calculator.py,
line 16
def test_check_atoms(atoms, mock_vasp_calculate):
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py,
line 25
@pytest.fixture
def mock_vasp_calculate(mocker):
E fixture 'mocker' not found
> available fixtures: KIM, _plt_close_figures, _plt_use_agg,
abinit_factory, arbitrarily_seed_rng, asap3, atoms, atoms_2co, atoms_co,
cache, capfd, capfdbinary, caplog, capsys, capsysbinary, cli, cp2k_factory,
datadir, dftb_factory, doctest_namespace, espresso_factory, factories,
factory, figure, gpaw_factory, mock_vasp_calculate, monkeypatch,
monkeypatch_disabled_calculators, octopus_factory, plt, povray_executable,
psycopg2, pt_eam_potential_file, pytestconfig, record_property,
record_testsuite_property, record_xml_attribute, recwarn, siesta_factory,
tkinter, tmp_path, tmp_path_factory, tmpdir, tmpdir_factory, use_tmp_workdir
> use 'pytest --fixtures [testpath]' for help on them.
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py:25
*____________________ ERROR at setup of test_not_atoms[None]
____________________*
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/test_vasp_calculator.py,
line 23
@pytest.mark.parametrize(
'bad_atoms',
[
None,
'a_string',
# We cannot handle lists of atoms either
[molecule('H2', vacuum=5)],
])
def test_not_atoms(bad_atoms, mock_vasp_calculate):
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py,
line 25
@pytest.fixture
def mock_vasp_calculate(mocker):
E fixture 'mocker' not found
> available fixtures: KIM, _plt_close_figures, _plt_use_agg,
abinit_factory, arbitrarily_seed_rng, asap3, atoms, atoms_2co, atoms_co,
cache, capfd, capfdbinary, caplog, capsys, capsysbinary, cli, cp2k_factory,
datadir, dftb_factory, doctest_namespace, espresso_factory, factories,
factory, figure, gpaw_factory, mock_vasp_calculate, monkeypatch,
monkeypatch_disabled_calculators, octopus_factory, plt, povray_executable,
psycopg2, pt_eam_potential_file, pytestconfig, record_property,
record_testsuite_property, record_xml_attribute, recwarn, siesta_factory,
tkinter, tmp_path, tmp_path_factory, tmpdir, tmpdir_factory, use_tmp_workdir
> use 'pytest --fixtures [testpath]' for help on them.
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py:25
*__________________ ERROR at setup of test_not_atoms[a_string]
__________________*
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/test_vasp_calculator.py,
line 23
@pytest.mark.parametrize(
'bad_atoms',
[
None,
'a_string',
# We cannot handle lists of atoms either
[molecule('H2', vacuum=5)],
])
def test_not_atoms(bad_atoms, mock_vasp_calculate):
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py,
line 25
@pytest.fixture
def mock_vasp_calculate(mocker):
E fixture 'mocker' not found
> available fixtures: KIM, _plt_close_figures, _plt_use_agg,
abinit_factory, arbitrarily_seed_rng, asap3, atoms, atoms_2co, atoms_co,
cache, capfd, capfdbinary, caplog, capsys, capsysbinary, cli, cp2k_factory,
datadir, dftb_factory, doctest_namespace, espresso_factory, factories,
factory, figure, gpaw_factory, mock_vasp_calculate, monkeypatch,
monkeypatch_disabled_calculators, octopus_factory, plt, povray_executable,
psycopg2, pt_eam_potential_file, pytestconfig, record_property,
record_testsuite_property, record_xml_attribute, recwarn, siesta_factory,
tkinter, tmp_path, tmp_path_factory, tmpdir, tmpdir_factory, use_tmp_workdir
> use 'pytest --fixtures [testpath]' for help on them.
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py:25
*_________________ ERROR at setup of test_not_atoms[bad_atoms2]
_________________*
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/test_vasp_calculator.py,
line 23
@pytest.mark.parametrize(
'bad_atoms',
[
None,
'a_string',
# We cannot handle lists of atoms either
[molecule('H2', vacuum=5)],
])
def test_not_atoms(bad_atoms, mock_vasp_calculate):
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py,
line 25
@pytest.fixture
def mock_vasp_calculate(mocker):
E fixture 'mocker' not found
> available fixtures: KIM, _plt_close_figures, _plt_use_agg,
abinit_factory, arbitrarily_seed_rng, asap3, atoms, atoms_2co, atoms_co,
cache, capfd, capfdbinary, caplog, capsys, capsysbinary, cli, cp2k_factory,
datadir, dftb_factory, doctest_namespace, espresso_factory, factories,
factory, figure, gpaw_factory, mock_vasp_calculate, monkeypatch,
monkeypatch_disabled_calculators, octopus_factory, plt, povray_executable,
psycopg2, pt_eam_potential_file, pytestconfig, record_property,
record_testsuite_property, record_xml_attribute, recwarn, siesta_factory,
tkinter, tmp_path, tmp_path_factory, tmpdir, tmpdir_factory, use_tmp_workdir
> use 'pytest --fixtures [testpath]' for help on them.
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py:25
*_____________________ ERROR at setup of test_bad_pbc[pbc0]
_____________________*
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/test_vasp_calculator.py,
line 47
@pytest.mark.parametrize('pbc', [
3 * [False],
[True, False, True],
[False, True, False],
])
def test_bad_pbc(atoms, pbc, mock_vasp_calculate):
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py,
line 25
@pytest.fixture
def mock_vasp_calculate(mocker):
E fixture 'mocker' not found
> available fixtures: KIM, _plt_close_figures, _plt_use_agg,
abinit_factory, arbitrarily_seed_rng, asap3, atoms, atoms_2co, atoms_co,
cache, capfd, capfdbinary, caplog, capsys, capsysbinary, cli, cp2k_factory,
datadir, dftb_factory, doctest_namespace, espresso_factory, factories,
factory, figure, gpaw_factory, mock_vasp_calculate, monkeypatch,
monkeypatch_disabled_calculators, octopus_factory, plt, povray_executable,
psycopg2, pt_eam_potential_file, pytestconfig, record_property,
record_testsuite_property, record_xml_attribute, recwarn, siesta_factory,
tkinter, tmp_path, tmp_path_factory, tmpdir, tmpdir_factory, use_tmp_workdir
> use 'pytest --fixtures [testpath]' for help on them.
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py:25
*_____________________ ERROR at setup of test_bad_pbc[pbc1]
_____________________*
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/test_vasp_calculator.py,
line 47
@pytest.mark.parametrize('pbc', [
3 * [False],
[True, False, True],
[False, True, False],
])
def test_bad_pbc(atoms, pbc, mock_vasp_calculate):
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py,
line 25
@pytest.fixture
def mock_vasp_calculate(mocker):
E fixture 'mocker' not found
> available fixtures: KIM, _plt_close_figures, _plt_use_agg,
abinit_factory, arbitrarily_seed_rng, asap3, atoms, atoms_2co, atoms_co,
cache, capfd, capfdbinary, caplog, capsys, capsysbinary, cli, cp2k_factory,
datadir, dftb_factory, doctest_namespace, espresso_factory, factories,
factory, figure, gpaw_factory, mock_vasp_calculate, monkeypatch,
monkeypatch_disabled_calculators, octopus_factory, plt, povray_executable,
psycopg2, pt_eam_potential_file, pytestconfig, record_property,
record_testsuite_property, record_xml_attribute, recwarn, siesta_factory,
tkinter, tmp_path, tmp_path_factory, tmpdir, tmpdir_factory, use_tmp_workdir
> use 'pytest --fixtures [testpath]' for help on them.
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py:25
*_____________________ ERROR at setup of test_bad_pbc[pbc2]
_____________________*
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/test_vasp_calculator.py,
line 47
@pytest.mark.parametrize('pbc', [
3 * [False],
[True, False, True],
[False, True, False],
])
def test_bad_pbc(atoms, pbc, mock_vasp_calculate):
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py,
line 25
@pytest.fixture
def mock_vasp_calculate(mocker):
E fixture 'mocker' not found
> available fixtures: KIM, _plt_close_figures, _plt_use_agg,
abinit_factory, arbitrarily_seed_rng, asap3, atoms, atoms_2co, atoms_co,
cache, capfd, capfdbinary, caplog, capsys, capsysbinary, cli, cp2k_factory,
datadir, dftb_factory, doctest_namespace, espresso_factory, factories,
factory, figure, gpaw_factory, mock_vasp_calculate, monkeypatch,
monkeypatch_disabled_calculators, octopus_factory, plt, povray_executable,
psycopg2, pt_eam_potential_file, pytestconfig, record_property,
record_testsuite_property, record_xml_attribute, recwarn, siesta_factory,
tkinter, tmp_path, tmp_path_factory, tmpdir, tmpdir_factory, use_tmp_workdir
> use 'pytest --fixtures [testpath]' for help on them.
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py:25
*_____________________ ERROR at setup of test_vasp_no_cell
______________________*
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/test_vasp_calculator.py,
line 72
def test_vasp_no_cell(mock_vasp_calculate):
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py,
line 25
@pytest.fixture
def mock_vasp_calculate(mocker):
E fixture 'mocker' not found
> available fixtures: KIM, _plt_close_figures, _plt_use_agg,
abinit_factory, arbitrarily_seed_rng, asap3, atoms, atoms_2co, atoms_co,
cache, capfd, capfdbinary, caplog, capsys, capsysbinary, cli, cp2k_factory,
datadir, dftb_factory, doctest_namespace, espresso_factory, factories,
factory, figure, gpaw_factory, mock_vasp_calculate, monkeypatch,
monkeypatch_disabled_calculators, octopus_factory, plt, povray_executable,
psycopg2, pt_eam_potential_file, pytestconfig, record_property,
record_testsuite_property, record_xml_attribute, recwarn, siesta_factory,
tkinter, tmp_path, tmp_path_factory, tmpdir, tmpdir_factory, use_tmp_workdir
> use 'pytest --fixtures [testpath]' for help on them.
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py:25
*_______________________ ERROR at setup of test_vasp_name
_______________________*
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/test_vasp_calculator.py,
line 93
def test_vasp_name(mock_vasp_calculate):
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py,
line 25
@pytest.fixture
def mock_vasp_calculate(mocker):
E fixture 'mocker' not found
> available fixtures: KIM, _plt_close_figures, _plt_use_agg,
abinit_factory, arbitrarily_seed_rng, asap3, atoms, atoms_2co, atoms_co,
cache, capfd, capfdbinary, caplog, capsys, capsysbinary, cli, cp2k_factory,
datadir, dftb_factory, doctest_namespace, espresso_factory, factories,
factory, figure, gpaw_factory, mock_vasp_calculate, monkeypatch,
monkeypatch_disabled_calculators, octopus_factory, plt, povray_executable,
psycopg2, pt_eam_potential_file, pytestconfig, record_property,
record_testsuite_property, record_xml_attribute, recwarn, siesta_factory,
tkinter, tmp_path, tmp_path_factory, tmpdir, tmpdir_factory, use_tmp_workdir
> use 'pytest --fixtures [testpath]' for help on them.
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py:25
*__________________ ERROR at setup of test_vasp_get_calculator
__________________*
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/test_vasp_calculator.py,
line 100
def test_vasp_get_calculator(mock_vasp_calculate):
file
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py,
line 25
@pytest.fixture
def mock_vasp_calculate(mocker):
E fixture 'mocker' not found
> available fixtures: KIM, _plt_close_figures, _plt_use_agg,
abinit_factory, arbitrarily_seed_rng, asap3, atoms, atoms_2co, atoms_co,
cache, capfd, capfdbinary, caplog, capsys, capsysbinary, cli, cp2k_factory,
datadir, dftb_factory, doctest_namespace, espresso_factory, factories,
factory, figure, gpaw_factory, mock_vasp_calculate, monkeypatch,
monkeypatch_disabled_calculators, octopus_factory, plt, povray_executable,
psycopg2, pt_eam_potential_file, pytestconfig, record_property,
record_testsuite_property, record_xml_attribute, recwarn, siesta_factory,
tkinter, tmp_path, tmp_path_factory, tmpdir, tmpdir_factory, use_tmp_workdir
> use 'pytest --fixtures [testpath]' for help on them.
/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/calculator/vasp/conftest.py:25
=================================== FAILURES
===================================
*_________________________________ test_combos
__________________________________*
def test_combos():
(atoms, constr, bondcombo_def, target_bondcombo, anglecombo_def,
target_anglecombo, dihedralcombo_def,
target_dihedralcombo) = setup_combos()
ref_bondcombo = get_bondcombo(atoms, bondcombo_def)
ref_anglecombo = get_anglecombo(atoms, anglecombo_def)
ref_dihedralcombo = get_dihedralcombo(atoms, dihedralcombo_def)
atoms.calc = EMT()
atoms.set_constraint(constr)
opt = BFGS(atoms)
> opt.run(fmax=0.01)
*/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/test/constraints/test_fixinternals.py*
:144:
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
_ _
*/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/optimize/optimize.py*:294:
in run
return Dynamics.run(self)
*/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/optimize/optimize.py*:181:
in run
for converged in Dynamics.irun(self):
*/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/optimize/optimize.py*:160:
in irun
self.step()
*/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/optimize/bfgs.py*:107:
in step
atoms.set_positions(r + dr)
*/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/atoms.py*:693:
in set_positions
constraint.adjust_positions(self, newpositions)
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
_ _
self = FixInternals(_copy_init=[FixBondCombo(0.1779485447661857, [[2, 1],
[2, 3]], [ 1. -1.]), FixAngleCombo(201.467424611547... 8], [7, 0, 6]], [1.
1.]), FixDihedralCombo(396.39755637384025, [[3, 2, 1, 4], [2, 1, 0, 7]],
[1. 1.])], epsilon=1e-10)
atoms = Atoms(symbols='C2OH6', pbc=False, cell=[14.062514, 12.244742,
11.773866], constraint=FixInternals(_copy_init=[FixBondC....]),
FixDihedralCombo(396.39755637384025, [[3, 2, 1, 4], [2, 1, 0, 7]], [1.
1.])], epsilon=1e-10), calculator=EMT(...))
new = array([[ 8.06559720e+00, 5.43290661e+00, 5.90970477e+00],
[ 1.72107940e+10, 7.61826584e+09, -5.25422441e+09]... [
6.77041419e+00, 6.07841184e+00, 7.57281940e+00],
[ 7.68652582e+00, 5.87246925e+00, 3.81670079e+00]])
def adjust_positions(self, atoms, new):
self.initialize(atoms)
for constraint in self.constraints:
constraint.prepare_jacobian(atoms.positions)
for j in range(50):
maxerr = 0.0
for constraint in self.constraints:
constraint.adjust_positions(atoms.positions, new)
maxerr = max(abs(constraint.sigma), maxerr)
if maxerr < self.epsilon:
return
> raise ValueError('Shake did not converge.')
*E ValueError: Shake did not converge.*
*/Users/tdprice/opt/anaconda3/lib/python3.8/site-packages/ase/constraints.py*:917:
ValueError
----------------------------- Captured stdout call
-----------------------------
Step Time Energy fmax
BFGS: 0 14:21:25 39.657895 73.8923
BFGS: 1 14:21:25 10.644302 22.4925
BFGS: 2 14:21:25 5.443498 12.6165
BFGS: 3 14:21:25 2.515231 6.0965
BFGS: 4 14:21:25 1.940941 2.0156
BFGS: 5 14:21:25 1.788119 1.0186
BFGS: 6 14:21:25 1.748545 0.3646
BFGS: 7 14:21:25 1.743149 0.1977
BFGS: 8 14:21:25 1.740182 0.2001
BFGS: 9 14:21:25 1.737209 0.2001
BFGS: 10 14:21:25 1.732274 0.2528
BFGS: 11 14:21:25 1.720366 0.3780
BFGS: 12 14:21:25 1.663077 1.1331
BFGS: 13 14:21:25 1.709219 2.1993
BFGS: 14 14:21:25 1.632439 1.2758
BFGS: 15 14:21:25 1.610038 1.2494
BFGS: 16 14:21:25 1.538051 1.1844
BFGS: 17 14:21:25 1.458670 0.6763
BFGS: 18 14:21:25 1.429438 0.4229
BFGS: 19 14:21:25 1.416391 0.2376
BFGS: 20 14:21:25 1.413481 0.1524
BFGS: 21 14:21:25 1.410853 0.1548
BFGS: 22 14:21:25 1.409166 0.1443
BFGS: 23 14:21:25 1.406738 0.1995
BFGS: 24 14:21:25 1.404419 0.2606
BFGS: 25 14:21:25 1.400377 0.2945
BFGS: 26 14:21:25 1.394286 0.2409
BFGS: 27 14:21:25 1.389319 0.2656
BFGS: 28 14:21:25 1.385119 0.1634
BFGS: 29 14:21:25 1.383420 0.1035
BFGS: 30 14:21:25 1.382569 0.0905
BFGS: 31 14:21:25 1.381133 0.1309
BFGS: 32 14:21:25 1.378734 0.1954
BFGS: 33 14:21:25 1.373767 0.2600
BFGS: 34 14:21:25 1.367556 0.3735
BFGS: 35 14:21:25 1.362541 0.3594
BFGS: 36 14:21:25 1.356740 0.2363
BFGS: 37 14:21:25 1.350912 0.2316
BFGS: 38 14:21:25 1.345278 0.2040
BFGS: 39 14:21:25 1.338644 0.1972
BFGS: 40 14:21:25 1.331724 0.1291
BFGS: 41 14:21:25 1.330038 0.1061
BFGS: 42 14:21:25 1.330165 0.1167
BFGS: 43 14:21:25 1.329083 0.0767
BFGS: 44 14:21:25 1.328689 0.0914
BFGS: 45 14:21:25 1.327897 0.1280
BFGS: 46 14:21:25 1.326861 0.1426
BFGS: 47 14:21:25 1.325539 0.1324
BFGS: 48 14:21:25 1.324139 0.1733
BFGS: 49 14:21:25 1.322799 0.1665
BFGS: 50 14:21:25 1.321678 0.1109
BFGS: 51 14:21:25 1.320888 0.0770
BFGS: 52 14:21:25 1.320523 0.0602
BFGS: 53 14:21:25 1.320409 0.0842
BFGS: 54 14:21:25 1.320321 0.1007
BFGS: 55 14:21:25 1.320049 0.1276
BFGS: 56 14:21:25 1.319370 0.1609
BFGS: 57 14:21:25 1.317862 0.1877
BFGS: 58 14:21:25 1.315649 0.1684
BFGS: 59 14:21:25 1.314385 0.1398
BFGS: 60 14:21:25 1.313562 0.0996
BFGS: 61 14:21:25 1.312850 0.0900
BFGS: 62 14:21:25 1.312399 0.0430
BFGS: 63 14:21:26 1.312372 0.0419
BFGS: 64 14:21:26 1.312318 0.0410
BFGS: 65 14:21:26 1.312201 0.0556
BFGS: 66 14:21:26 1.312104 0.0634
BFGS: 67 14:21:26 1.311870 0.0805
BFGS: 68 14:21:26 1.311669 0.0844
BFGS: 69 14:21:26 1.311352 0.0761
BFGS: 70 14:21:26 1.311084 0.0623
BFGS: 71 14:21:26 1.310783 0.0449
BFGS: 72 14:21:26 1.310604 0.0447
BFGS: 73 14:21:26 1.310416 0.0527
BFGS: 74 14:21:26 1.310101 0.0621
BFGS: 75 14:21:26 1.309978 0.0653
BFGS: 76 14:21:26 1.309937 0.0791
BFGS: 77 14:21:26 1.309939 0.0992
BFGS: 78 14:21:26 1.309955 0.1089
BFGS: 79 14:21:26 1.310033 0.1208
BFGS: 80 14:21:26 1.310050 0.1217
BFGS: 81 14:21:26 1.309992 0.1219
BFGS: 82 14:21:26 1.309959 0.1217
BFGS: 83 14:21:26 1.309862 0.1285
BFGS: 84 14:21:26 1.309411 0.1587
BFGS: 85 14:21:26 1.311224 0.2942
BFGS: 86 14:21:26 1.307258 0.1505
BFGS: 87 14:21:26 1.305675 0.1329
BFGS: 88 14:21:26 1.311650 0.3582
BFGS: 89 14:21:26 1.305986 0.1779
BFGS: 90 14:21:26 1.303022 0.1346
BFGS: 91 14:21:26 1.303258 0.1702
BFGS: 92 14:21:26 1.302181 0.1119
BFGS: 93 14:21:26 1.301733 0.1131
BFGS: 94 14:21:26 1.300449 0.1634
BFGS: 95 14:21:26 1.299967 0.1379
BFGS: 96 14:21:26 1.299409 0.1133
BFGS: 97 14:21:26 1.298911 0.0875
BFGS: 98 14:21:26 1.298179 0.0912
BFGS: 99 14:21:26 1.296035 0.0952
BFGS: 100 14:21:26 1.294731 0.0806
BFGS: 101 14:21:26 1.292732 0.0726
BFGS: 102 14:21:26 1.292265 0.0764
BFGS: 103 14:21:26 1.291546 0.0529
BFGS: 104 14:21:26 1.291316 0.0889
BFGS: 105 14:21:26 1.291038 0.0494
BFGS: 106 14:21:26 1.290860 0.0423
BFGS: 107 14:21:26 1.290584 0.0217
BFGS: 108 14:21:26 1.290457 0.0157
BFGS: 109 14:21:26 1.290429 0.0256
BFGS: 110 14:21:26 1.290416 0.0239
BFGS: 111 14:21:26 1.290399 0.0268
BFGS: 112 14:21:26 1.290386 0.0265
BFGS: 113 14:21:26 1.290343 0.0249
BFGS: 114 14:21:26 1.290268 0.0429
BFGS: 115 14:21:26 1.289985 0.1011
BFGS: 116 14:21:26 1.291131 0.2931
BFGS: 117 14:21:26 1.289464 0.1205
BFGS: 118 14:21:26 1.288972 0.1236
BFGS: 119 14:21:26 1.296545 0.3556
BFGS: 120 14:21:26 1.346672 0.8002
BFGS: 121 14:21:26 1.288305 0.1031
BFGS: 122 14:21:26 1.284927 0.0793
BFGS: 123 14:21:26 1.284390 0.0662
BFGS: 124 14:21:26 1.284174 0.0585
BFGS: 125 14:21:26 1.283907 0.0231
BFGS: 126 14:21:26 1.284083 0.0710
BFGS: 127 14:21:26 1.283764 0.0417
BFGS: 128 14:21:26 1.283599 0.0564
BFGS: 129 14:21:26 1.283430 0.0955
BFGS: 130 14:21:26 1.283222 0.0739
BFGS: 131 14:21:26 1.282875 0.0354
BFGS: 132 14:21:26 1.282827 0.0235
BFGS: 133 14:21:26 1.282818 0.0335
BFGS: 134 14:21:26 1.282802 0.0386
BFGS: 135 14:21:26 1.282779 0.0441
BFGS: 136 14:21:26 1.282758 0.0456
BFGS: 137 14:21:26 1.282736 0.0537
BFGS: 138 14:21:26 1.282706 0.0528
BFGS: 139 14:21:26 1.282611 0.0567
BFGS: 140 14:21:26 1.282529 0.0467
BFGS: 141 14:21:26 1.282447 0.0369
BFGS: 142 14:21:26 1.282366 0.0233
BFGS: 143 14:21:26 1.282295 0.0225
BFGS: 144 14:21:26 1.282163 0.0222
BFGS: 145 14:21:26 1.281976 0.0501
BFGS: 146 14:21:26 1.282111 0.0933
BFGS: 147 14:21:26 1.282206 0.1065
BFGS: 148 14:21:26 1.282103 0.0941
BFGS: 149 14:21:26 1.281528 0.0617
BFGS: 150 14:21:26 1.280905 0.0865
BFGS: 151 14:21:26 1.280135 0.0893
BFGS: 152 14:21:26 1.284684 0.3696
BFGS: 153 14:21:26 1.280828 0.3285
BFGS: 154 14:21:26 1.282435 0.2714
BFGS: 155 14:21:26 1.281241 0.2924
BFGS: 156 14:21:26 1.281200 0.2682
BFGS: 157 14:21:26 1.281237 0.3301
BFGS: 158 14:21:26 1.281543 0.3484
BFGS: 159 14:21:26 1.281551 0.3475
BFGS: 160 14:21:26 1.283039 0.3177
BFGS: 161 14:21:26 1.281580 0.3475
BFGS: 162 14:21:26 1.281860 0.3943
BFGS: 163 14:21:26 1.285823 0.5774
BFGS: 164 14:21:26 1.287602 0.6376
BFGS: 165 14:21:26 1.286998 0.5799
--------------------------- Captured stdout teardown
---------------------------
Testpath:
/private/var/folders/8m/5kz4bv2536jb_h_7_2r699q52hpbwj/T/pytest-of-tdprice/pytest-0/test_combos0
=========================== short test summary info
============================
FAILED constraints/test_fixinternals.py::test_combos - ValueError: Shake
did ...
ERROR calculator/vasp/test_vasp_calculator.py::test_check_atoms
ERROR calculator/vasp/test_vasp_calculator.py::test_not_atoms[None]
ERROR calculator/vasp/test_vasp_calculator.py::test_not_atoms[a_string]
ERROR calculator/vasp/test_vasp_calculator.py::test_not_atoms[bad_atoms2]
ERROR calculator/vasp/test_vasp_calculator.py::test_bad_pbc[pbc0]
ERROR calculator/vasp/test_vasp_calculator.py::test_bad_pbc[pbc1]
ERROR calculator/vasp/test_vasp_calculator.py::test_bad_pbc[pbc2]
ERROR calculator/vasp/test_vasp_calculator.py::test_vasp_no_cell
ERROR calculator/vasp/test_vasp_calculator.py::test_vasp_name
ERROR calculator/vasp/test_vasp_calculator.py::test_vasp_get_calculator
= *1 failed*, 1473 passed, 265 skipped, 3 xfailed, *10 errors* in 127.95s
(0:02:07) =
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