WIP: Change handling of non-periodic directions.
Change handling of non-periodic directions. Should be allowed to reflect in non-periodic directions. Below is printed some of the failing tests (serial).
Jobs: 4, Cores: 1, debug-mode: False
symmetry/check.py 0.647 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/symmetry/check.py", line 22, in sym.check_grid((20, 20, 40)) File "/home/niflheim/mogje/ase_dists/ase_trunk_latest/ase/test/init.py", line 186, in exit raise RuntimeError('Failed to fail: ' + str(self.exception)) RuntimeError: Failed to fail: <class 'ValueError'> #############################################################################
generic/proton.py 2.969 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/generic/proton.py", line 37, in assert abs(f1 + f2).max() < 0.01 AssertionError #############################################################################
force_as_stop.py 2.445 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/force_as_stop.py", line 14, in assert 7 <= n <= 9, n AssertionError: 11 #############################################################################
generic/hydrogen.py 3.575 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/generic/hydrogen.py", line 20, in equal(e1, 0.526939, 0.001) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: 0.496716616386 != 0.526939 (error: |-0.0302223836141| > 0.001) #############################################################################
lcao/largecellforce.py 6.726 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/lcao/largecellforce.py", line 70, in assert err < 6e-4 AssertionError #############################################################################
lcao/h2o.py 6.222 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/lcao/h2o.py", line 17, in equal(e, -10.266984, 1e-4) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -17.1296014 != -10.266984 (error: |-6.86261739997| > 0.0001) #############################################################################
corehole/h2o.py 13.365 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/corehole/h2o.py", line 49, in assert abs(de2 - 2.0705) < 0.001 AssertionError ############################################################################# parallel/lcao_projections.py 17.223 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/parallel/lcao_projections.py", line 26, in assert np.allclose(eig, eig_ref) AssertionError #############################################################################
pseudopotential/sg15_hydrogen.py 15.023 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/pseudopotential/sg15_hydrogen.py", line 50, in assert abs(err) < 0.02 # 0.0055.... as of current test. AssertionError #############################################################################
solvation/vacuum.py 29.740 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/solvation/vacuum.py", line 62, in equal(Etest, Eref, energy_eps * atoms.calc.get_number_of_electrons()) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -35.6521899822 != -11.9879852185 (error: |-23.6642047637| > 0.0005) #############################################################################
inducedfield_lrtddft.py 13.773 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/inducedfield_lrtddft.py", line 74, in equal(val1, 3175.732161495840, tol) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: 3199.17617386 != 3175.73216149584 (error: |23.4440123672| > 0.702253186) #############################################################################
mgga/mgga_restart.py 10.487 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/mgga/mgga_restart.py", line 49, in equal(E_PBE, -5.33901, energy_tolerance) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -6.088297578736537 != -5.33901 (error: |-0.7492875787365367| > 8e-05) ############################################################################# lrtddft/pes.py 8.131 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/lrtddft/pes.py", line 67, in equal(e_H2, -3.90059, energy_tolerance) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -4.73469551825 != -3.90059 (error: |-0.83410551825| > 0.0001) ############################################################################# generic/Cl_minus.py 15.276 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/generic/Cl_minus.py", line 17, in equal(e, -2.89336, energy_tolerance) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -24.9064633517 != -2.89336 (error: |-22.0131033517| > 0.0003) #############################################################################
corehole/h2o_recursion.py 16.135 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/corehole/h2o_recursion.py", line 42, in equal(e, -17.9772, energy_tolerance) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -24.329014931 != -17.9772 (error: |-6.35181493097| > 0.0002) #############################################################################
utilities/elf.py 20.039 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/utilities/elf.py", line 85, in check_diff(taut_G, taut_spinpol_G, elf.gd, 'taut_G') File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/utilities/elf.py", line 70, in check_diff equal(intd, 0, 1e-8) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: 3.66885715275 != 0 (error: |3.66885715275| > 1e-08) #############################################################################
xc/degeneracy.py 11.596 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/xc/degeneracy.py", line 26, in equal(e[1], e[3], 9.3e-8) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -12.7160294637 != -7.57803718448 (error: |-5.13799227927| > 9.3e-08) #############################################################################
lcao/bsse.py 30.039 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/lcao/bsse.py", line 53, in equal(e_bsse, 0.0287208853911, energy_tolerance) # svnversion 5252 File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: 0.00452430716923 != 0.0287208853911 (error: |-0.0241965782219| > 0.0002) #############################################################################
generic/asym_box.py 26.488 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/generic/asym_box.py", line 33, in equal(e_small, e_big, 2.5e-4) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: 26.5081930117 != 26.5050159809 (error: |0.0031770307449| > 0.00025) #############################################################################
vdw/H_Hirshfeld.py 14.955 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/vdw/H_Hirshfeld.py", line 25, in equal(volumes[0], volumes[1], 1.e-9) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: [ 1.04080408] != [ 1.04080412] (error: |[ -3.62312971e-08]| > 1e-09) #############################################################################
aedensity.py 33.075 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/aedensity.py", line 31, in equal(e, -4.90957, 0.001) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -12.2667039039 != -4.90957 (error: |-7.35713390389| > 0.001) #############################################################################
fdtd/ed_wrapper.py 7.279 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/fdtd/ed_wrapper.py", line 39, in equal(qsfdtd.energy, -0.631881, energy_eps * qsfdtd.gs_calc.get_number_of_electrons()) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -1.394213459 != -0.631881 (error: |-0.762332458996| > 0.007) #############################################################################
fdtd/ed_inducedfield.py 6.550 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/fdtd/ed_inducedfield.py", line 75, in equal(energy, -0.631881, energy_eps * gs_calc.get_number_of_electrons()) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -1.39413243039 != -0.631881 (error: |-0.762251430395| > 0.007) ############################################################################# fdtd/ed.py 8.019 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/fdtd/ed.py", line 63, in equal(energy, -0.631881, energy_eps * gs_calc.get_number_of_electrons()) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -1.394213459 != -0.631881 (error: |-0.762332458996| > 0.007) #############################################################################
inducedfield_td.py 10.640 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/inducedfield_td.py", line 108, in equal(val1, 1926.232999117403, tol) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: 1955.40274501 != 1926.232999117403 (error: |29.1697458891| > 0.0389059937) #############################################################################
gllb/ne.py 11.535 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/gllb/ne.py", line 36, in equal(eps, eps3d, 1e-3) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -0.734082134556 != -0.739573081376 (error: |0.00549094681974| > 0.001) #############################################################################
ext_potential/constant_e_field.py 1.324 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/ext_potential/constant_e_field.py", line 16, in de = h.get_potential_energy() - e File "/home/niflheim/mogje/ase_dists/ase_trunk_latest/ase/atoms.py", line 685, in get_potential_energy energy = self._calc.get_potential_energy(self) File "/home/niflheim/mogje/ase_dists/ase_trunk_latest/ase/calculators/calculator.py", line 448, in get_potential_energy energy = self.get_property('energy', atoms) File "/home/niflheim/mogje/ase_dists/ase_trunk_latest/ase/calculators/calculator.py", line 493, in get_property self.calculate(atoms, [name], system_changes) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/calculator.py", line 277, in calculate self.set_positions(atoms) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/calculator.py", line 450, in set_positions self.initialize_positions(atoms) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/calculator.py", line 444, in initialize_positions self.wfs.set_positions(self.spos_ac, atom_partition) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/wavefunctions/fd.py", line 70, in set_positions FDPWWaveFunctions.set_positions(self, spos_ac, atom_partition) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/wavefunctions/fdpw.py", line 322, in set_positions WaveFunctions.set_positions(self, spos_ac, atom_partition) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/wavefunctions/base.py", line 196, in set_positions self.kd.symmetry.check(spos_ac) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/symmetry.py", line 246, in check raise RuntimeError('Broken symmetry!') RuntimeError: Broken symmetry! ############################################################################# complex.py 8.139 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/complex.py", line 21, in equal(Eini, Eini0, energy_eps * calc.get_number_of_electrons()) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -44.3795085551 != -17.8037610364 (error: |-26.5757475187| > 0.005) ############################################################################# v lcao/fd2lcao_restart.py 22.008 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/lcao/fd2lcao_restart.py", line 34, in equal(etot_fd, -1.99055, energy_tolerance) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -2.00560424315 != -1.99055 (error: |-0.0150542431477| > 0.0001) ############################################################################# lrtddft2/H2O-lcao.py 9.892 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/lrtddft2/H2O-lcao.py", line 69, in equal(r0, r1, tol) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 25, in equal if not np.isfinite(x - y).any() or (np.abs(x - y) > tolerance).any(): ValueError: operands could not be broadcast together with shapes (10,) (14,) ############################################################################# tddft/ehrenfest_nacl.py 37.856 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/tddft/ehrenfest_nacl.py", line 33, in equal(r, 7.558883144, 1e-6) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: 7.5588851096 != 7.558883144 (error: |1.96560253851e-06| > 1e-06) ############################################################################# lcaotddft/simple.py 7.331 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/lcaotddft/simple.py", line 58, in equal(data_i, ref_i, tol) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: [-0.74517469 -0.74517469 -0.75038626 -0.74517469 -0.74517469 -0.75038626 -0.74517467 -0.74517467 -0.75038616 -0.74517466 -0.74517466 -0.75038607 -0.74517465 -0.74517465 -0.75038598] != [4.786589735249e-15, 6.509942495725e-15, 3.836848815869e-14, 4.42906170837e-15, 7.320865686028e-15, 2.877243538173e-14, 1.967175332445e-05, 1.967175332505e-05, 1.805003047148e-05, 3.799528613595e-05, 3.799528613766e-05, 3.602504333467e-05, 5.371491630029e-05, 5.371491629857e-05, 5.38504314827e-05] (error: |[-0.74517469 -0.74517469 -0.75038626 -0.74517469 -0.74517469 -0.75038626 -0.74519435 -0.74519435 -0.75040421 -0.74521266 -0.74521266 -0.75042209 -0.74522837 -0.74522837 -0.75043983]| > 1e-12) #############################################################################
lcaotddft/fxc_rpa.py 7.499 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/lcaotddft/fxc_rpa.py", line 56, in equal(data, ref, tol) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: [-0.74517469 -0.74517469 -0.75038626 -0.74517469 -0.74517469 -0.75038626 -0.74517468 -0.74517468 -0.75038616 -0.74517466 -0.74517466 -0.75038607 -0.74517465 -0.74517465 -0.75038598] != [4.786589735249e-15, 6.509942495725e-15, 3.836848815869e-14, 4.42906170837e-15, 7.320865686028e-15, 2.877243538173e-14, 1.960742479669e-05, 1.960742479842e-05, 1.8040295402e-05, 3.761996854449e-05, 3.761996854564e-05, 3.596679132063e-05, 5.257366852049e-05, 5.257366852232e-05, 5.36665996883e-05] (error: |[-0.74517469 -0.74517469 -0.75038626 -0.74517469 -0.74517469 -0.75038626 -0.74519428 -0.74519428 -0.7504042 -0.74521228 -0.74521228 -0.75042203 -0.74522723 -0.74522723 -0.75043964]| > 1e-12) #############################################################################
lcaotddft/ksdecomp.py 16.295 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/lcaotddft/ksdecomp.py", line 81, in relative_equal(ref_wv[w], spec_v, tol) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/lcaotddft/ksdecomp.py", line 20, in relative_equal return equal(np.zeros_like(x), (x - y) / x, *args, **kwargs) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: [ 0. 0. 0.] != [ -1.03690903e+03 -1.03690903e+03 -2.29792251e-04] (error: |[ 1.03690903e+03 1.03690903e+03 2.29792251e-04]| > 0.002) ############################################################################# lrtddft2/Al2.py 50.127 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/lrtddft2/Al2.py", line 75, in equal(e0_1, e0_2, tol) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: 0.00349707268456 != 0.00349579647563 (error: |1.2762089374e-06| > 5e-08) #############################################################################
lrtddft/kssingles_Be.py 37.650 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/lrtddft/kssingles_Be.py", line 75, in equal(energy['zero_bc'], energy['periodic'], 5.e-2) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: 3.58717898674 != 3.51782891755 (error: |0.0693500691883| > 0.05) #############################################################################
generic/relax.py 24.215 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/generic/relax.py", line 102, in equal(e1, -6.287873, energy_tolerance) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -6.77897034234 != -6.287873 (error: |-0.491097342339| > 5e-05) #############################################################################
solvation/adm12.py 19.446 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/solvation/adm12.py", line 78, in equal(DGSol, -6.3, 2.) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -255.684135663 != -6.3 (error: |-249.384135663| > 2) ############################################################################# dscf/dscf_lcao.py 26.978 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/dscf/dscf_lcao.py", line 44, in equal(dE, 5.7595110076, 0.011) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: 6.33493915427 != 5.7595110076 (error: |0.575428146671| > 0.011) #############################################################################
solvation/sss09.py 28.293 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/solvation/sss09.py", line 64, in equal(DGSol, -75., 10.) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -208.145491039 != -75.0 (error: |-133.145491039| > 10) ############################################################################# solvation/sfgcm06.py 36.426 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/solvation/sfgcm06.py", line 63, in equal(DGSol, -75., 10.) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -255.051977805 != -75.0 (error: |-180.051977805| > 10) #############################################################################
utilities/simple_stm.py 46.820 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/utilities/simple_stm.py", line 103, in equal(e1, -2.54026, energy_tolerance) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -4.44066966919 != -2.54026 (error: |-1.90040966919| > 0.0007) #############################################################################
generic/IP_oxygen.py 48.855 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/generic/IP_oxygen.py", line 19, in assert abs(e1 - e0 - 13.989) < 0.04 AssertionError #############################################################################
dipole.py 79.358 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/dipole.py", line 122, in assert err1 < 5e-3, err1 AssertionError: 0.673829936202 #############################################################################
solvation/water_water.py 17.223 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/solvation/water_water.py", line 43, in equal(DGSol, -6.3, 2.) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -254.055840628 != -6.3 (error: |-247.755840628| > 2) #############################################################################
xc/atomize.py 23.095 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/xc/atomize.py", line 63, in equal(PBETPSSdifference, -0.3599, 0.04) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -0.211641670081 != -0.3599 (error: |0.148258329919| > 0.04) ############################################################################# ofdft/ofdft.py 12.034 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/ofdft/ofdft.py", line 42, in equal(result, E, 1.0e-3) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: 0.245393619863 != -28.6553763681 (error: |28.9007699879| > 0.001) #############################################################################
tpss.py 8.253 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/tpss.py", line 98, in equal(de_tpss, tpss_old[formula], 0.15) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: 22.9420041665 != 20.9 (error: |2.04200416646| > 0.15) ############################################################################# gllb/ne_disc.py 61.358 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/gllb/ne_disc.py", line 34, in equal(KS+dxc, 24.71, 1.5e-1) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: 24.3964594204 != 24.71 (error: |-0.31354057962| > 0.15) #############################################################################
lrtddft/1.py 12.599 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/lrtddft/1.py", line 87, in equal(lr_vspin[i].get_energy(), lr_spin[i].get_energy(), 6.e-6) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: 0.6852233986689262 != 0.685246075559273 (error: |-2.267689034674003e-05| > 6e-06) #############################################################################
generic/Cu.py 72.240 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/generic/Cu.py", line 32, in assert abs(e_4s_major - e_3d_minor - (-0.184013 - -0.197109)) < 0.001 AssertionError ############################################################################# fermilevel.py 9.932 OK ralda/ralda_energy_H2.py 60.717 OK response/diamond_absorption.py 29.157 OK exx/exx.py 457.908 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/exx/exx.py", line 54, in equal(ref, cur, 2.9e-3) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -785.580737092 != -787.992083528 (error: |2.41134643555| > 0.0029) ############################################################################# jellium.py 65.875 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/jellium.py", line 45, in equal(phi1, 2.7162036108, 1e-3) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: 8.68170961575 != 2.7162036108 (error: |5.96550600495| > 0.001) ############################################################################# utilities/ldos.py 30.020 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/utilities/ldos.py", line 86, in equal(e_Hnospin, 0.153991, energy_tolerance) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: 0.120426307676 != 0.153991 (error: |-0.0335646923239| > 6e-05) ############################################################################# exx/coarse.py 379.124 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/exx/coarse.py", line 53, in equal(E[False], 6.97818, energy_tolerance) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: 5.81610211052 != 6.97818 (error: |-1.16207788948| > 0.0003) ############################################################################# xc/revPBE_Li.py 15.606 OK solvation/swap_atoms.py 27.859 OK parallel/lcao_parallel_kpt.py 0.000 SKIPPED ofdft/ofdft_scale.py 72.987 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/ofdft/ofdft_scale.py", line 43, in equal(result, E, 1.0e-3) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: 0.0168960169771 != -18.1550493429 (error: |18.1719453599| > 0.001) ############################################################################# lcaotddft/parallel_options.py 0.000 SKIPPED lcaotddft/lcaotddft_vs_lrtddft2.py 42.365 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/lcaotddft/lcaotddft_vs_lrtddft2.py", line 54, in equal(data1_e, data2_e, 0.01) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: [ 0.00000000e+00 5.24307424e-05 1.16135593e-04 2.03660776e-04 3.29372971e-04 5.08758578e-04 7.56304297e-04 1.08222483e-03 1.48871581e-03 1.96669001e-03 2.49401128e-03 3.03602929e-03 3.54875892e-03 3.98443420e-03 4.29854709e-03 4.45702357e-03 4.44203558e-03 4.25516293e-03 3.91717181e-03 3.46443275e-03 2.94276401e-03 2.40005161e-03 1.87921341e-03 1.41289111e-03 1.02073703e-03 7.09470211e-04 4.75211578e-04 3.07150734e-04 1.91451890e-04 1.14475051e-04 6.47773363e-05 3.38186564e-05 1.56749220e-05 6.25764021e-06 2.52503730e-06 1.99573315e-06 2.63791451e-06 3.00711836e-06 2.41358697e-06 9.30960456e-07 -8.25031974e-07 -2.08303706e-06 -2.31269946e-06 -1.46900986e-06 6.95869208e-09 1.41157136e-06 2.11010108e-06 1.81973907e-06 7.19214725e-07 -6.54945507e-07 -1.66777312e-06 -1.87659565e-06 -1.22136384e-06 -3.42665151e-08 1.12706510e-06 1.73995699e-06 1.54999721e-06 6.74123295e-07 -4.66976768e-07 -1.34974177e-06 -1.58662289e-06 -1.09468679e-06 -1.21358967e-07 8.78687180e-07 1.45485938e-06 1.36249159e-06 6.65346189e-07 -3.03505158e-07 -1.10000229e-06 -1.37178009e-06 -1.01312877e-06 -2.04532362e-07 6.77157032e-07 1.23363875e-06 1.22430929e-06 6.69398244e-07 -1.66733035e-07 -9.01101733e-07 -1.20710612e-06 -9.59315559e-07 -2.84130773e-07 5.03726224e-07 1.04733909e-06 1.10871461e-06 6.72384155e-07 -5.33704737e-08 -7.35565100e-07 -1.06893395e-06 -9.12137998e-07 -3.47173829e-07 3.62740647e-07 8.95491332e-07 1.01590482e-06 6.79220256e-07 4.68287028e-08 -5.90759461e-07 -9.47104245e-07 -8.68247222e-07 -3.98906395e-07 2.41852559e-07 7.62611724e-07] != [ 6.22536732e-06 1.60935440e-05 3.99677658e-05 9.53566205e-05 2.18589190e-04 4.81436657e-04 1.01877786e-03 2.07131461e-03 4.04614634e-03 7.59390438e-03 1.36935803e-02 2.37245036e-02 3.94916717e-02 6.31599984e-02 9.70525401e-02 1.43284737e-01 2.03245615e-01 2.76994183e-01 3.62700655e-01 4.56303975e-01 5.51554434e-01 6.40546604e-01 7.14728836e-01 7.66231667e-01 7.89236405e-01 7.81056309e-01 7.42652761e-01 6.78449421e-01 5.95493976e-01 5.02187028e-01 4.06894505e-01 3.16757119e-01 2.36918602e-01 1.70255112e-01 1.17551829e-01 7.79806467e-02 4.97018434e-02 3.04359157e-02 1.79072340e-02 1.01227567e-02 5.49790695e-03 2.86895785e-03 1.43839814e-03 6.92888746e-04 3.20682739e-04 1.42597629e-04 6.09211393e-05 2.50087321e-05 9.86405120e-06 3.73769569e-06 1.36141234e-06 4.74431572e-07 1.60894185e-07 5.36313951e-08 1.65019677e-08 4.12549193e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00] (error: |[ -6.22536732e-06 3.63371984e-05 7.61678275e-05 1.08304155e-04 1.10783781e-04 2.73219211e-05 -2.62473559e-04 -9.89089786e-04 -2.55743053e-03 -5.62721437e-03 -1.11995691e-02 -2.06884743e-02 -3.59429128e-02 -5.91755642e-02 -9.27539930e-02 -1.38827714e-01 -1.98803579e-01 -2.72739021e-01 -3.58783484e-01 -4.52839542e-01 -5.48611670e-01 -6.38146553e-01 -7.12849623e-01 -7.64818776e-01 -7.88215668e-01 -7.80346839e-01 -7.42177549e-01 -6.78142270e-01 -5.95302524e-01 -5.02072553e-01 -4.06829728e-01 -3.16723300e-01 -2.36902927e-01 -1.70248854e-01 -1.17549304e-01 -7.79786509e-02 -4.96992055e-02 -3.04329086e-02 -1.79048204e-02 -1.01218257e-02 -5.49873199e-03 -2.87104089e-03 -1.44071084e-03 -6.94357756e-04 -3.20675780e-04 -1.41186057e-04 -5.88110382e-05 -2.31889930e-05 -9.14483648e-06 -4.39264120e-06 -3.02918546e-06 -2.35102723e-06 -1.38225803e-06 -8.78979102e-08 1.11056313e-06 1.73583150e-06 1.54999721e-06 6.74123295e-07 -4.66976768e-07 -1.34974177e-06 -1.58662289e-06 -1.09468679e-06 -1.21358967e-07 8.78687180e-07 1.45485938e-06 1.36249159e-06 6.65346189e-07 -3.03505158e-07 -1.10000229e-06 -1.37178009e-06 -1.01312877e-06 -2.04532362e-07 6.77157032e-07 1.23363875e-06 1.22430929e-06 6.69398244e-07 -1.66733035e-07 -9.01101733e-07 -1.20710612e-06 -9.59315559e-07 -2.84130773e-07 5.03726224e-07 1.04733909e-06 1.10871461e-06 6.72384155e-07 -5.33704737e-08 -7.35565100e-07 -1.06893395e-06 -9.12137998e-07 -3.47173829e-07 3.62740647e-07 8.95491332e-07 1.01590482e-06 6.79220256e-07 4.68287028e-08 -5.90759461e-07 -9.47104245e-07 -8.68247222e-07 -3.98906395e-07 2.41852559e-07 7.62611724e-07]| > 0.01) ############################################################################# corehole/h2o_dks.py 109.789 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/corehole/h2o_dks.py", line 38, in assert abs(e2 - e1 - 533.070) < 0.001 AssertionError ############################################################################# response/na_plasmon.py 398.050 OK lcaotddft/lcaotddft_vs_lrtddft2_rpa.py 22.386 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/lcaotddft/lcaotddft_vs_lrtddft2_rpa.py", line 55, in equal(data1_e, data2_e, 0.01) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: [ 0.00000000e+00 4.06295017e-05 9.07263910e-05 1.61024108e-04 2.64210889e-04 4.14586669e-04 6.26468720e-04 9.11446454e-04 1.27493749e-03 1.71280194e-03 2.20893815e-03 2.73473302e-03 3.25093908e-03 3.71203731e-03 4.07252706e-03 4.29402737e-03 4.35174430e-03 4.23887851e-03 3.96794135e-03 3.56863232e-03 3.08272753e-03 2.55711872e-03 2.03653300e-03 1.55745040e-03 1.14433582e-03 8.08645592e-04 5.50357306e-04 3.61209780e-04 2.28571541e-04 1.38921374e-04 8.02572264e-05 4.32082418e-05 2.10470453e-05 9.05938617e-06 3.77434295e-06 2.42064661e-06 2.74307304e-06 3.09494692e-06 2.60129124e-06 1.19187539e-06 -5.92488737e-07 -1.97798568e-06 -2.37377030e-06 -1.65587217e-06 -2.09726038e-07 1.26769296e-06 2.09960963e-06 1.93587092e-06 8.96052538e-07 -5.07210191e-07 -1.61900342e-06 -1.94533227e-06 -1.36957419e-06 -1.88798427e-07 1.03811647e-06 1.75380873e-06 1.65393487e-06 8.14329154e-07 -3.58102227e-07 -1.32149073e-06 -1.64819078e-06 -1.21311354e-06 -2.39024617e-07 8.16145466e-07 1.47360530e-06 1.44982089e-06 7.77446457e-07 -2.19865444e-07 -1.08249855e-06 -1.42588268e-06 -1.11101462e-06 -2.99329330e-07 6.29017922e-07 1.25255916e-06 1.29912744e-06 7.63804757e-07 -9.65314089e-08 -8.86016758e-07 -1.25152118e-06 -1.04012315e-06 -3.62391128e-07 4.64324347e-07 1.06391085e-06 1.17200390e-06 7.51914948e-07 5.38801208e-09 -7.23957868e-07 -1.10848549e-06 -9.83356481e-07 -4.16709825e-07 3.26434405e-07 9.07817954e-07 1.06959563e-06 7.48351006e-07 9.92218544e-08 -5.78654760e-07 -9.79709593e-07 -9.29385192e-07 -4.59769321e-07 2.09196716e-07 7.72484894e-07] != [ 1.69385883e-08 5.75912004e-08 1.72773601e-07 5.04769933e-07 1.43300457e-06 3.89587532e-06 1.01834793e-05 2.55704930e-05 6.16903388e-05 1.42998951e-04 3.18486114e-04 6.81513939e-04 1.40115664e-03 2.76775179e-03 5.25284935e-03 9.57836180e-03 1.67809240e-02 2.82467561e-02 4.56824649e-02 7.09837156e-02 1.05973219e-01 1.52006360e-01 2.09486291e-01 2.77381617e-01 3.52880747e-01 4.31326832e-01 5.06539372e-01 5.71542011e-01 6.19599886e-01 6.45361009e-01 6.45836129e-01 6.20969360e-01 5.73648981e-01 5.09155574e-01 4.34193180e-01 3.55749023e-01 2.80048117e-01 2.11811634e-01 1.53920048e-01 1.07465434e-01 7.20892668e-02 4.64622938e-02 2.87712628e-02 1.71177004e-02 9.78498209e-03 5.37406527e-03 2.83579071e-03 1.43771689e-03 7.00325935e-04 3.27761685e-04 1.47379269e-04 6.36721536e-05 2.64309733e-05 1.05391897e-05 4.03815946e-06 1.48720806e-06 5.25096239e-07 1.79549036e-07 5.75912004e-08 1.69385883e-08 6.77543534e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00] (error: |[ -1.69385883e-08 4.05719105e-05 9.05536174e-05 1.60519338e-04 2.62777884e-04 4.10690793e-04 6.16285241e-04 8.85875961e-04 1.21324715e-03 1.56980298e-03 1.89045204e-03 2.05321908e-03 1.84978243e-03 9.44285521e-04 -1.18032228e-03 -5.28433443e-03 -1.24291797e-02 -2.40078775e-02 -4.17145235e-02 -6.74150833e-02 -1.02890491e-01 -1.49449241e-01 -2.07449758e-01 -2.75824167e-01 -3.51736411e-01 -4.30518187e-01 -5.05989014e-01 -5.71180801e-01 -6.19371314e-01 -6.45222087e-01 -6.45755872e-01 -6.20926152e-01 -5.73627934e-01 -5.09146514e-01 -4.34189406e-01 -3.55746602e-01 -2.80045374e-01 -2.11808539e-01 -1.53917447e-01 -1.07464242e-01 -7.20898592e-02 -4.64642717e-02 -2.87736366e-02 -1.71193562e-02 -9.78519181e-03 -5.37279758e-03 -2.83369110e-03 -1.43578102e-03 -6.99429883e-04 -3.28268895e-04 -1.48998273e-04 -6.56174859e-05 -2.78005475e-05 -1.07279881e-05 -3.00004299e-06 2.66600672e-07 1.12883863e-06 6.34780117e-07 -4.15693428e-07 -1.33842932e-06 -1.65496621e-06 -1.21311354e-06 -2.39024617e-07 8.16145466e-07 1.47360530e-06 1.44982089e-06 7.77446457e-07 -2.19865444e-07 -1.08249855e-06 -1.42588268e-06 -1.11101462e-06 -2.99329330e-07 6.29017922e-07 1.25255916e-06 1.29912744e-06 7.63804757e-07 -9.65314089e-08 -8.86016758e-07 -1.25152118e-06 -1.04012315e-06 -3.62391128e-07 4.64324347e-07 1.06391085e-06 1.17200390e-06 7.51914948e-07 5.38801208e-09 -7.23957868e-07 -1.10848549e-06 -9.83356481e-07 -4.16709825e-07 3.26434405e-07 9.07817954e-07 1.06959563e-06 7.48351006e-07 9.92218544e-08 -5.78654760e-07 -9.79709593e-07 -9.29385192e-07 -4.59769321e-07 2.09196716e-07 7.72484894e-07]| > 0.01) ############################################################################# ralda/ralda_energy_Si.py 274.441 OK solvation/spinpol.py 41.030 OK pw/expert_diag.py 8.538 OK vdw/quick_spin.py 25.652 OK response/bse_aluminum.py 0.000 SKIPPED pathological/LDA_unstable.py 11.119 OK mgga/nsc_MGGA.py 85.131 OK ext_potential/point_charge.py 9.362 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/ext_potential/point_charge.py", line 88, in f2 = [[numeric_force(lih, a, v) for v in range(3)] for a in range(2)] File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/ext_potential/point_charge.py", line 88, in f2 = [[numeric_force(lih, a, v) for v in range(3)] for a in range(2)] File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/ext_potential/point_charge.py", line 88, in f2 = [[numeric_force(lih, a, v) for v in range(3)] for a in range(2)] File "/home/niflheim/mogje/ase_dists/ase_trunk_latest/ase/calculators/test.py", line 175, in numeric_force eplus = atoms.get_potential_energy() File "/home/niflheim/mogje/ase_dists/ase_trunk_latest/ase/atoms.py", line 685, in get_potential_energy energy = self._calc.get_potential_energy(self) File "/home/niflheim/mogje/ase_dists/ase_trunk_latest/ase/calculators/calculator.py", line 448, in get_potential_energy energy = self.get_property('energy', atoms) File "/home/niflheim/mogje/ase_dists/ase_trunk_latest/ase/calculators/calculator.py", line 493, in get_property self.calculate(atoms, [name], system_changes) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/calculator.py", line 277, in calculate self.set_positions(atoms) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/calculator.py", line 450, in set_positions self.initialize_positions(atoms) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/calculator.py", line 444, in initialize_positions self.wfs.set_positions(self.spos_ac, atom_partition) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/wavefunctions/fd.py", line 70, in set_positions FDPWWaveFunctions.set_positions(self, spos_ac, atom_partition) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/wavefunctions/fdpw.py", line 322, in set_positions WaveFunctions.set_positions(self, spos_ac, atom_partition) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/wavefunctions/base.py", line 196, in set_positions self.kd.symmetry.check(spos_ac) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/symmetry.py", line 246, in check raise RuntimeError('Broken symmetry!') RuntimeError: Broken symmetry! ############################################################################# gllb/diamond.py 86.959 OK ut_tddft.py 0.074 OK response/pair.py 15.340 OK ase_features/wannierk.py 121.552 OK rpa/rpa_energy_N2.py 104.508 OK xc/tb09.py 256.011 OK parallel/diamond_gllb.py 0.000 SKIPPED solvation/forces_symmetry.py 113.295 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/solvation/forces_symmetry.py", line 56, in equal(difference, .0, .02) # gas phase is ~.007 eV / Ang File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: -0.379627076654 != 0.0 (error: |-0.379627076654| > 0.02) ############################################################################# response/au02_absorption.py 292.283 OK xc/qna_band.py 41.233 OK xc/qna_force.py 101.400 OK xc/qna_spinpol.py 60.320 OK response/chi0.py 34.616 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/response/chi0.py", line 48, in assert abs(chi0_wGG[:, 0, 0] - chi00_w).max() < 3e-5 AssertionError ############################################################################# vdw/ar2.py 284.032 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/vdw/ar2.py", line 41, in test() File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/vdw/ar2.py", line 34, in test assert abs(E - -0.0048) < 6e-3, abs(E) AssertionError: 29.1329786156 ############################################################################# beef.py 112.117 OK lrtddft/3.py 53.927 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/lrtddft/3.py", line 59, in assert len(el) == 4 AssertionError ############################################################################# xc/lb94.py 21.218 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/xc/lb94.py", line 65, in assert abs(diff) < 7 AssertionError ############################################################################# pathological/nonlocalset.py 217.377 OK response/gw0_hBN.py 232.701 OK exx/AA_enthalpy.py 0.000 SKIPPED response/na_plasmons.py 0.000 SKIPPED response/na_plasmons_tetrahedron.py 0.000 SKIPPED lcaotddft/gllbsc.py 41.523 FAILED! ############################################################################# Traceback (most recent call last): File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 641, in run_one exec(compile(fd.read(), filename, 'exec'), loc) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/lcaotddft/gllbsc.py", line 68, in equal(dens.finegd.calculate_dipole_moment(dens.rhot_g), 0.0, 1.0e-6) File "/home/niflheim/mogje/gpaw_dists/gpaw_devel/gpaw/test/init.py", line 29, in equal raise AssertionError(msg) AssertionError: [-3.09226094 -3.09226094 -3.09226094] != 0.0 (error: |[-3.09226094 -3.09226094 -3.09226094]| > 1e-06) ############################################################################# xc/qna_stress.py 469.303 OK response/gw_hBN_extrapolate.py 207.843 OK response/gw_MoS2_cut.py 130.914 OK pw/si_stress.py 523.209 OK