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shrx/gist:5ef235500a14374e2b863f495de2e47b

Created October 14, 2016 07:02
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GPAW test
Raw
gistfile1.txt
gpaw test
python-2.7.12 /usr/bin/python
gpaw-1.1.0 /home/shrx/src/gpaw/gpaw/
ase-3.11.0 /usr/local/lib/python2.7/dist-packages/ase/
numpy-1.11.2 /usr/local/lib/python2.7/dist-packages/numpy/
scipy-0.18.1 /usr/local/lib/python2.7/dist-packages/scipy/
_gpaw /home/shrx/src/gpaw/build/lib.linux-x86_64-2.7/_gpaw.so
parallel no
FFTW yes
scalapack no
libvdwxc no
PAW-datasets 1: /home/shrx/src/gpaw-data/gpaw-setups-0.9.20000
2: /usr/local/share/gpaw-setups
3: /usr/share/gpaw-setups
Running tests in /tmp/gpaw-test-J3XpBz
Jobs: 1, Cores: 1, debug-mode: False
=============================================================================
linalg/gemm_complex.py 0.011 OK
ase_features/ase3k_version.py 0.006 OK
kpt.py 0.010 OK
mpicomm.py 0.007 OK
pathological/numpy_core_multiarray_dot.py 0.005 OK
fileio/hdf5_noncontiguous.py 0.001 SKIPPED
eigen/cg2.py 0.007 OK
fd_ops/laplace.py 3.799 OK
linalg/lapack.py 0.005 OK
linalg/eigh.py 0.006 OK
parallel/submatrix_redist.py 0.000 SKIPPED
lfc/second_derivative.py 0.016 OK
parallel/parallel_eigh.py 0.005 OK
lfc/gp2.py 0.013 OK
linalg/blas.py 0.006 OK
Gauss.py 0.010 OK
symmetry/check.py 0.562 OK
fd_ops/nabla.py 0.372 OK
linalg/dot.py 0.006 OK
linalg/mmm.py 0.005 OK
xc/lxc_fxc.py 0.006 OK
xc/pbe_pw91.py 0.005 OK
fd_ops/gradient.py 0.007 OK
maths/erf.py 0.005 OK
lfc/lf.py 0.007 OK
maths/fsbt.py 0.091 OK
parallel/compare.py 0.006 OK
vdw/libvdwxc_functionals.py 0.000 SKIPPED
radial/integral4.py 0.031 OK
linalg/zher.py 0.034 OK
fd_ops/gd.py 0.007 OK
pw/interpol.py 0.060 OK
poisson/screened_poisson.py 0.535 OK
xc/xc.py 0.033 OK
xc/XC2.py 0.166 OK
radial/yukawa_radial.py 0.007 OK
response/dump_chi0.py 0.041 OK
vdw/potential.py 4.886 OK
radial/lebedev.py 0.013 OK
fileio/hdf5_simple.py 0.002 SKIPPED
occupations.py 0.037 OK
lfc/derivatives.py 0.015 OK
parallel/realspace_blacs.py 0.000 SKIPPED
pw/reallfc.py 0.249 OK
parallel/pblas.py 0.000 SKIPPED
fd_ops/non_periodic.py 0.013 OK
spectrum.py 0.017 OK
pw/lfc.py 0.178 OK
gauss_func.py 1.312 OK
multipoletest.py 0.378 OK
noncollinear/xcgrid3d.py 0.455 OK
cluster.py 0.091 OK
poisson/poisson.py 0.079 OK
poisson/poisson_asym.py 0.631 OK
parallel/arraydict_redist.py 0.013 OK
parallel/overlap.py 1.346 OK
parallel/scalapack.py 0.000 SKIPPED
gauss_wave.py 0.268 OK
fd_ops/transformations.py 0.021 OK
parallel/blacsdist.py 0.009 OK
pbc.py 0.034 OK
noncollinear/xccorr.py 0.362 OK
atoms_too_close.py 0.302 OK
ext_potential/harmonic.py 0.343 OK
generic/proton.py 19.059 OK
atoms_mismatch.py 0.013 OK
setup_basis_spec.py 0.030 OK
timing.py 0.594 OK
parallel/ut_parallel.py 0.014 OK
lcao/density.py 1.328 OK
parallel/hamiltonian.py 4.504 OK
pw/stresstest.py 1.191 OK
pw/fftmixer.py 1.406 OK
symmetry/usesymm.py 2.474 OK
coulomb.py 0.561 OK
xc/xcatom.py 1.004 OK
force_as_stop.py 1.103 OK
vdwradii.py 1.057 OK
ase_features/ase3k.py 0.782 OK
pathological/numpy_zdotc_graphite.py 1.730 OK
utilities/eed.py 3.999 OK
lcao/dos.py 3.199 OK
solvation/pbc_pos_repeat.py 0.531 OK
linalg/gemv.py 2.667 OK
fileio/idiotproof_setup.py 0.583 OK
radial/ylexpand.py 3.315 OK
eigen/keep_htpsit.py 3.762 OK
xc/gga_atom.py 2.450 OK
generic/hydrogen.py 9.453 OK
fileio/restart2.py 7.163 OK
aeatom.py 1.616 OK
ase_features/plt.py 6.622 OK
ds_beta.py 5.041 OK
multipoleH2O.py 8.477 OK
noncollinear/h.py 2.148 OK
spinorbit_Kr.py 4.120 OK
stdout.py 8.108 OK
lcao/largecellforce.py 4.351 OK
parallel/scalapack_diag_simple.py 0.000 SKIPPED
fixdensity.py 5.615 OK
pseudopotential/ah.py 5.860 OK
lcao/restart.py 0.549 OK
lcao/tddft.py 1.999 OK
vdw/libvdwxc_h2o.py 0.000 SKIPPED
lcao/gllb_si.py 2.191 OK
fileio/wfs_io.py 2.710 OK
lrtddft/2.py 3.424 OK
fileio/file_reference.py 3.043 OK
fileio/restart.py 1.838 OK
broydenmixer.py 4.550 OK
pw/fulldiagk.py 3.397 OK
ext_potential/external.py 3.645 OK
lcao/atomic_corrections.py 0.000 SKIPPED
generic/mixer.py 4.950 OK
parallel/lcao_projections.py 16.222 OK
lcao/h2o.py 10.329 OK
corehole/h2o.py 11.529 OK
fileio/wfs_auto.py 2.489 OK
pw/fulldiag.py 3.505 OK
symmetry/symmetry_ft.py 2.670 OK
response/aluminum_EELS_RPA.py 4.988 OK
poisson/poisson_extended.py 10.255 OK
solvation/vacuum.py 3.452 FAILED!
#############################################################################
Traceback (most recent call last):
File "/home/shrx/src/gpaw/gpaw/test/__init__.py", line 577, in run_one
exec(compile(open(filename).read(), filename, 'exec'), loc)
File "/home/shrx/src/gpaw/gpaw/test/solvation/vacuum.py", line 62, in <module>
equal(Etest, Eref, dE)
File "/home/shrx/src/gpaw/gpaw/test/__init__.py", line 28, in equal
raise AssertionError(msg)
AssertionError: -11.9838020445 != -11.9837925246 (error: |-9.51991829012e-06| > 1e-09)
#############################################################################
pseudopotential/sg15_hydrogen.py 7.909 FAILED!
#############################################################################
Traceback (most recent call last):
File "/home/shrx/src/gpaw/gpaw/test/__init__.py", line 580, in run_one
self.check_garbage()
File "/home/shrx/src/gpaw/gpaw/test/__init__.py", line 634, in check_garbage
(n, 's'[:n > 1], self.garbage))
AssertionError: Leak: Uncollectable garbage (1 object) [<gpaw.solvation.calculator.SolvationGPAW instance at 0x7f0dadce9a70>]
#############################################################################
parallel/augment_grid.py 11.528 OK
utilities/ewald.py 1.918 OK
symmetry/symmetry.py 2.543 OK
xc/revPBE.py 5.838 OK
xc/nonselfconsistentLDA.py 3.971 OK
response/aluminum_EELS_ALDA.py 7.842 OK
spin/spin_contamination.py 8.134 OK
inducedfield_lrtddft.py 7.615 FAILED!
#############################################################################
Traceback (most recent call last):
File "/home/shrx/src/gpaw/gpaw/test/__init__.py", line 577, in run_one
exec(compile(open(filename).read(), filename, 'exec'), loc)
File "/home/shrx/src/gpaw/gpaw/test/inducedfield_lrtddft.py", line 48, in <module>
equal(val1, 3175.76308, tol)
File "/home/shrx/src/gpaw/gpaw/test/__init__.py", line 28, in equal
raise AssertionError(msg)
AssertionError: 3175.7617774 != 3175.76308 (error: |-0.00130260211972| > 0.0001)
#############################################################################
generic/H_force.py 3.689 OK
symmetry/usesymm2.py 7.683 OK
mgga/mgga_restart.py 7.077 OK
fixocc.py 3.601 OK
spin/spinFe3plus.py 4.952 OK
fermisplit.py 6.725 OK
generic/Cl_minus.py 10.980 OK
lrtddft/pes.py 5.091 OK
corehole/h2o_recursion.py 16.376 OK
xc/nonselfconsistent.py 5.818 OK
spin/spinpol.py 4.058 OK
eigen/cg.py 15.088 OK
parallel/kptpar.py 0.013 OK
utilities/elf.py 12.777 OK
eigen/blocked_rmm_diis.py 10.637 OK
pw/slab.py 10.134 OK
generic/si.py 24.914 OK
lcao/bsse.py 18.902 OK
parallel/lcao_hamiltonian.py 5.985 OK
xc/degeneracy.py 18.926 OK
fileio/refine.py 2.364 OK
solvation/pbc.py 5.873 OK
generic/asym_box.py 19.460 OK
linalg/gemm.py 0.245 OK
generic/al_chain.py 25.393 OK
fileio/parallel.py 0.000 SKIPPED
fixmom.py 18.396 OK
exx/unocc.py 17.899 OK
eigen/davidson.py 23.868 OK
parallel/redistribute_grid.py 0.492 OK
aedensity.py 19.893 OK
pw/h.py 6.248 OK
lrtddft/apmb.py 21.462 OK
pseudopotential/hgh_h2o.py 27.044 OK
fdtd/ed_wrapper.py 25.001 FAILED!
#############################################################################
Traceback (most recent call last):
File "/home/shrx/src/gpaw/gpaw/test/__init__.py", line 577, in run_one
exec(compile(open(filename).read(), filename, 'exec'), loc)
File "/home/shrx/src/gpaw/gpaw/test/fdtd/ed_wrapper.py", line 43, in <module>
equal(qsfdtd.td_calc.hamiltonian.poisson.get_quantum_dipole_moment(), ref_qm_dipole_moment, tol)
File "/home/shrx/src/gpaw/gpaw/test/__init__.py", line 28, in equal
raise AssertionError(msg)
AssertionError: [ 1.68237463e-10 2.38876277e-10 -9.35618518e-02] != [-2.63340461e-11, 2.61812794e-12, 0.521368171] (error: |[ 1.94571509e-10 2.36258150e-10 -6.14930023e-01]| > 0.0001)
#############################################################################
pw/bulk.py 7.664 OK
gllb/ne.py 12.140 OK
fdtd/ed.py 23.938 FAILED!
#############################################################################
Traceback (most recent call last):
File "/home/shrx/src/gpaw/gpaw/test/__init__.py", line 577, in run_one
exec(compile(open(filename).read(), filename, 'exec'), loc)
File "/home/shrx/src/gpaw/gpaw/test/fdtd/ed.py", line 83, in <module>
equal(td_calc2.hamiltonian.poisson.get_quantum_dipole_moment(), ref_qm_dipole_moment, tol)
File "/home/shrx/src/gpaw/gpaw/test/__init__.py", line 28, in equal
raise AssertionError(msg)
AssertionError: [ 1.68237463e-10 2.38876277e-10 -9.35618518e-02] != [-2.63340461e-11, 2.61812794e-12, 0.521368171] (error: |[ 1.94571509e-10 2.36258150e-10 -6.14930023e-01]| > 0.0001)
#############################################################################
lcao/force.py 9.727 OK
xc/pplda.py 9.574 OK
fileio/restart_density.py 9.795 OK
rpa/rpa_energy_Ni.py 9.957 OK
tddft/be_nltd_ip.py 35.138 OK
test_ibzqpt.py 31.669 OK
generic/si_primitive.py 12.955 OK
inducedfield_td.py 17.083 OK
tddft/ehrenfest_nacl.py 42.173 OK
lcao/fd2lcao_restart.py 34.766 OK
ext_potential/constant_e_field.py 2.165 OK
complex.py 7.514 FAILED!
#############################################################################
Traceback (most recent call last):
File "/home/shrx/src/gpaw/gpaw/test/__init__.py", line 577, in run_one
exec(compile(open(filename).read(), filename, 'exec'), loc)
File "/home/shrx/src/gpaw/gpaw/test/complex.py", line 23, in <module>
equal(Eini, Eini0, 1E-8)
File "/home/shrx/src/gpaw/gpaw/test/__init__.py", line 28, in equal
raise AssertionError(msg)
AssertionError: -17.8037677573 != -17.8037610364 (error: |-6.72085883124e-06| > 1e-08)
#############################################################################
vdw/quick.py 3.591 OK
lrtddft/Al2_lrtddft.py 47.988 OK
ralda/ralda_energy_N2.py 20.915 OK
parallel/lcao_complicated.py 9.797 OK
generic/bulk.py 14.656 OK
sic/scfsic_h2.py 24.839 OK
lcao/bulk.py 16.276 OK
generic/2Al.py 49.530 OK
lrtddft/kssingles_Be.py 24.196 OK
generic/relax.py 28.597 OK
solvation/adm12.py 16.473 OK
dscf/dscf_lcao.py 27.966 OK
generic/8Si.py 103.126 OK
utilities/partitioning.py 17.233 OK
xc/lxc_xcatom.py 14.236 OK
solvation/sfgcm06.py 18.464 OK
solvation/sss09.py 17.723 OK
gllb/atomic.py 4.705 OK
generic/guc_force.py 22.390 OK
ralda/ralda_energy_Ni.py 22.241 OK
utilities/simple_stm.py 31.205 OK
ofdft/ofdft_pbc.py 11.634 OK
fdtd/ed_shapes.py 5.341 OK
gllb/restart_band_structure.py 47.614 OK
exx/exx.py 186.627 OK
Hubbard_U.py 44.947 OK
rpa/rpa_energy_Si.py 14.663 OK
dipole.py 70.489 OK
generic/IP_oxygen.py 42.470 OK
rpa/rpa_energy_Na.py 30.547 OK
parallel/fd_parallel.py 0.000 SKIPPED
solvation/poisson.py 17.731 OK
solvation/water_water.py 18.504 OK
xc/pygga.py 18.109 OK
parallel/lcao_parallel.py 0.000 SKIPPED
xc/atomize.py 26.810 OK
lrtddft/excited_state.py 101.524 OK
gllb/ne_disc.py 61.402 OK
ofdft/ofdft.py 12.922 OK
response/bse_silicon.py 0.000 SKIPPED
tpss.py 6.930 OK
tddft/td_na2.py 64.847 OK
exx/coarse.py 110.174 OK
corehole/si.py 4.786 OK
mgga/mgga_sc.py 80.421 OK
Hubbard_U_Zn.py 5.362 OK
lrtddft/1.py 61.841 OK
gllb/spin.py 51.297 OK
parallel/fd_parallel_kpt.py 0.000 SKIPPED
generic/Cu.py 41.434 OK
vdw/ts09.py 28.932 OK
response/na_plasmon.py 179.707 OK
fermilevel.py 8.827 OK
parallel/ut_hsblacs.py 0.278 OK
ralda/ralda_energy_H2.py 19.063 OK
response/diamond_absorption.py 25.213 OK
ralda/ralda_energy_Si.py 144.298 OK
jellium.py 41.577 OK
utilities/ldos.py 25.465 OK
solvation/swap_atoms.py 20.102 OK
xc/revPBE_Li.py 16.705 OK
ofdft/ofdft_scale.py 33.615 OK
parallel/lcao_parallel_kpt.py 0.000 SKIPPED
corehole/h2o_dks.py 95.379 OK
mgga/nsc_MGGA.py 65.008 OK
solvation/spinpol.py 38.777 OK
gllb/diamond.py 97.669 OK
vdw/quick_spin.py 23.084 OK
pw/expert_diag.py 8.609 OK
parallel/ut_hsops.py 45.889 OK
pathological/LDA_unstable.py 0.843 OK
response/bse_aluminum.py 0.000 SKIPPED
response/au02_absorption.py 240.078 OK
ext_potential/point_charge.py 85.646 OK
ase_features/wannierk.py 160.400 OK
ut_tddft.py 139.169 OK
response/pair.py 9.053 OK
rpa/rpa_energy_N2.py 81.069 OK
vdw/ar2.py 200.766 OK
solvation/forces_symmetry.py 85.414 OK
parallel/diamond_gllb.py 0.000 SKIPPED
beef.py 38.616 OK
pw/si_stress.py 176.649 OK
response/chi0.py 92.956 OK
sic/scfsic_n2.py 288.531 OK
transport.py 508.576 OK
lrtddft/3.py 367.672 OK
pathological/nonlocalset.py 149.092 OK
xc/lb94.py 187.931 OK
exx/AA_enthalpy.py 0.000 SKIPPED
lcao/tdgllbsc.py 464.924 OK
solvation/forces.py 214.493 OK
response/gw_MoS2_cut.py 91.731 OK
response/gwsi.py 189.607 OK
response/graphene.py 344.498 OK
response/symmetry.py 400.940 OK
pw/moleculecg.py 4.527 OK
potential.py 2.265 OK
lcao/pair_and_coulomb.py 3.611 OK
ase_features/asewannier.py 9.538 OK
pw/davidson_pw.py 6.132 OK
ase_features/neb.py 7.129 OK
utilities/wannier_ethylene.py 24.813 OK
muffintinpot.py 85.141 OK
sic/nscfsic.py 84.573 OK
coreeig.py 115.245 OK
response/bse_MoS2_cut.py 0.000 SKIPPED
parallel/scalapack_mpirecv_crash.py 0.000 SKIPPED
=============================================================================
Ran 269 tests out of 290 in 8425.7 seconds
Tests skipped: 21
Tests failed: 6
=============================================================================
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