Commit 63a8c197f1079fd9cdc8545f2e7f1ce704b89d8d

Commits > Commit 63a8c197f1079fd9cdc8545f2e7f1ce704b89d8d

Comparison between runs

Failed tests

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finite_systems_3d/01-carbon_atom.test PASS finite_systems_3d/02-curvilinear_coordinates.test PASS finite_systems_3d/03-magnetic.test PASS finite_systems_3d/04-jellium.test PASS finite_systems_3d/05-output.test PASS finite_systems_3d/06-restart.test PASS finite_systems_3d/07-spin_orbit_coupling.test PASS finite_systems_3d/08-spin_orbit_coupling_full.test PASS finite_systems_3d/09-spinors.test PASS finite_systems_3d/10-fullerene.test PASS finite_systems_3d/12-forces.test PASS finite_systems_3d/13-full_potential_hydrogen.test PASS finite_systems_3d/14-fullerene_unpacked.test PASS finite_systems_3d/15-fullerene_stdlcao.test PASS finite_systems_3d/16-scfinlcao_std.test PASS finite_systems_3d/17-scfinlcao_alt.test PASS finite_systems_3d/18-preconditioner_poisson.test PASS finite_systems_3d/20-eigensolver.test PASS finite_systems_3d/22-preconditioner.test PASS finite_systems_3d/23-go-na2.test PASS finite_systems_3d/24-o2-spin.test PASS finite_systems_3d/28-carbon_big_box.test PASS finite_systems_3d/29-pcm_chlorine_anion.test PASS finite_systems_3d/30-local_multipoles.test PASS finite_systems_3d/31-acetylene_b3lyp.test PASS finite_systems_3d/32-tdpcm_methane.test PASS finite_systems_3d/33-cg.test PASS finite_systems_3d/34-walltime.test PASS finite_systems_3d/35-slater_x.test PASS finite_systems_3d/36-kli_x.test PASS finite_systems_3d/37-sternheimer_polarized.test PASS finite_systems_3d/38-carbon_atom_cgal_box.test PASS finite_systems_3d/39-adsic.test PASS finite_systems_3d/40-evo.test PASS finite_systems_3d/41-gpu-bug.test PASS finite_systems_3d/42-full_potential_anc.test PASS finite_systems_3d/43-gga_spinors.test PASS lda_u/04-ACBN0_isolated.test PASS lda_u/05-forces.test PASS lda_u/10-intersite.test PASS lda_u/11-full_delta.test PASS lda_u/12-intersite_spinors.test PASS
components/05-hartree_3d_fft.test PASS components/08-gs.test PASS components/12-hartree_direct_3d.test PASS finite_systems_2d/02-fock-darwin.test PASS finite_systems_2d/04-biot_savart.test PASS finite_systems_3d/01-carbon_atom.test PASS finite_systems_3d/03-magnetic.test PASS finite_systems_3d/04-jellium.test PASS finite_systems_3d/08-spin_orbit_coupling_full.test PASS finite_systems_3d/10-fullerene.test PASS finite_systems_3d/14-fullerene_unpacked.test PASS finite_systems_3d/15-fullerene_stdlcao.test PASS finite_systems_3d/16-scfinlcao_std.test PASS finite_systems_3d/17-scfinlcao_alt.test PASS finite_systems_3d/18-preconditioner_poisson.test PASS finite_systems_3d/23-go-na2.test PASS finite_systems_3d/29-pcm_chlorine_anion.test PASS finite_systems_3d/31-acetylene_b3lyp.test PASS finite_systems_3d/32-tdpcm_methane.test PASS finite_systems_3d/34-walltime.test PASS finite_systems_3d/35-slater_x.test PASS finite_systems_3d/36-kli_x.test PASS finite_systems_3d/38-carbon_atom_cgal_box.test PASS finite_systems_3d/41-gpu-bug.test PASS finite_systems_3d/42-full_potential_anc.test PASS functionals/03-xc.test PASS functionals/04-oep.test PASS functionals/06-rdmft.test PASS functionals/07-sic.test PASS functionals/08-vdw_ts.test PASS functionals/12-vdw_solid_c6.test PASS functionals/20-qedft-breit-2d.test PASS functionals/23-xc_lrx.test PASS lda_u/01-nio.test PASS lda_u/02-ACBN0.test PASS lda_u/07-noncollinear.test PASS lda_u/08-loewdin.test PASS lda_u/09-basis_from_states.test PASS linear_response/01-casida.test PASS linear_response/03-vdw_sternheimer.test PASS linear_response/05-polarizability.test PASS linear_response/06-vib_modes_fd.test PASS maxwell/02-external-current.test PASS maxwell/05-plane_waves.test PASS maxwell/09-drude-medium-from-file.test FAIL maxwell/11-leapfrog.test PASS maxwell/12-tddft-currents-to-maxwell.test PASS maxwell/13-extsource-bessel.test PASS maxwell/15-expgauss.test PASS modelmb/02-qd_2e_2d.test PASS optimal_control/02-sym_doublewell.test PASS optimal_control/03-localtarget.test PASS optimal_control/05-adw.test PASS optimal_control/07-qoct+tddft.test PASS optimal_control/09-density+current.test PASS optimal_control/10-current.test PASS optimal_control/12-spintarget.test PASS periodic_systems/03-sodium_chain.test PASS periodic_systems/04-silicon.test PASS periodic_systems/06-h2o_pol_lr.test PASS periodic_systems/10-berkeleygw.test PASS periodic_systems/13-primitive.test PASS periodic_systems/14-silicon_shifts.test PASS periodic_systems/15-bandstructure.test PASS periodic_systems/16-sodium_chain_cylinder.test PASS periodic_systems/17-aluminium.test FAIL periodic_systems/18-TiO2.test PASS periodic_systems/19-unfolding.test PASS periodic_systems/20-masked_periodic_boundaries.test PASS periodic_systems/21-magnon.test PASS periodic_systems/25-Fe_polarized.test PASS periodic_systems/29-soc_solids.test PASS periodic_systems/33-go_shape.test PASS
components/01-derivatives_1d.test PASS components/02-derivatives_2d.test PASS components/03-derivatives_3d.test PASS components/04-hartree_3d_cg.test PASS components/06-hartree_3d_isf.test PASS components/07-cholesky_serial.test PASS components/10-hartree_pfft.test PASS components/11-hartree_cl.test PASS components/13-hartree_3d_mg.test PASS components/14-center-geom.test PASS components/15-cholesky_parallel.test PASS components/16-hartree_3d_psolver.test PASS components/17-recipe.test PASS components/18-interpolation.test PASS components/19-hgh_soc.test PASS components/20-dft_u.test PASS components/21-hamiltonian_apply.test PASS components/22-density_calc.test PASS components/23-exponential_apply.test PASS components/24-boundaries.test PASS components/25-subspace.test PASS components/26-batch_ops.test PASS components/27-clock.test PASS components/28-cgal.test PASS components/29-linear_solver.test PASS components/30-eigensolver.test PASS components/31-grid_interpolation.test PASS components/32-hash-tables.test PASS components/33-mpiwrappers.test PASS components/34-regridding.test PASS components/35-helmholtz_decom.test PASS components/36-maxwell_vector_potential.test PASS components/37-current-density.test PASS components/38-mixing.test PASS components/39-optimizers.test PASS errors/01-run_mode.test PASS errors/02-scf_errors.test PASS finite_systems_1d/01-hydrogen.test PASS finite_systems_1d/02-neon_mpi.test PASS finite_systems_1d/03-He-Hartree-Fock.test PASS finite_systems_1d/04-lithium.test PASS finite_systems_1d/09-morse.test PASS finite_systems_2d/01-quadratic_box.test PASS finite_systems_2d/03-helium_atom.test PASS finite_systems_2d/05-spin_precession.test PASS finite_systems_2d/06-gdlib.test PASS finite_systems_2d/07-user_def_box.test PASS finite_systems_2d/08-constrain.test PASS finite_systems_2d/09-magnetic_2d.test PASS finite_systems_3d/02-curvilinear_coordinates.test PASS finite_systems_3d/05-output.test PASS finite_systems_3d/06-restart.test PASS finite_systems_3d/07-spin_orbit_coupling.test PASS finite_systems_3d/09-spinors.test PASS finite_systems_3d/12-forces.test PASS finite_systems_3d/13-full_potential_hydrogen.test PASS finite_systems_3d/20-eigensolver.test PASS finite_systems_3d/22-preconditioner.test PASS finite_systems_3d/24-o2-spin.test PASS finite_systems_3d/28-carbon_big_box.test PASS finite_systems_3d/30-local_multipoles.test PASS finite_systems_3d/33-cg.test PASS finite_systems_3d/37-sternheimer_polarized.test PASS finite_systems_3d/39-adsic.test PASS finite_systems_3d/40-evo.test PASS finite_systems_3d/43-gga_spinors.test PASS functionals/01-xc_1d.test PASS functionals/02-xc_2d.test PASS functionals/05-ks_inversion.test PASS functionals/09-vdw_ts_sc.test PASS functionals/11-vdw_d3.test PASS functionals/13-libvdwxc_h2o.test PASS functionals/14-libvdwxc_Be_hcp.test PASS functionals/15-oep-CG.test PASS functionals/16-dressed-rdmft.test PASS functionals/17-oep-photons.test PASS functionals/18-mgga.test PASS functionals/19-qedft-breit-1d.test PASS functionals/21-qedft-breit-3d.test PASS functionals/22-vdw_d3_stress.test PASS lda_u/03-ACBN0_restricted.test FAIL lda_u/04-ACBN0_isolated.test PASS lda_u/05-forces.test PASS lda_u/06-laser.test PASS lda_u/10-intersite.test PASS lda_u/11-full_delta.test PASS lda_u/12-intersite_spinors.test PASS linear_response/02-h2o_pol_lr.test PASS linear_response/04-vib_modes.test PASS linear_response/07-casida-photons.test PASS linear_response/08-sternheimer-photons.test PASS maxwell/01-free-propagation.test PASS maxwell/06-circular-polarization.test PASS maxwell/07-mode-resolved-maxwell-ks-propagation.test PASS maxwell/08-restart-maxwell.test PASS maxwell/14-quadrupole-pot.test PASS modelmb/01-cosh_2e_1d.test PASS multisystem/01-nested_systems.test PASS multisystem/02-interaction_graph.test PASS multisystem/03-interactions_creation.test PASS multisystem/04-propagation_verlet.test PASS multisystem/05-propagation_beeman.test PASS multisystem/06-propagation_expmid.test PASS multisystem/08-coulomb_force.test PASS multisystem/09-illegal_system_names.test PASS multisystem/10-dftbplus_verlet.test PASS multisystem/11-dftbplus_ehrenfest.test PASS multisystem/12-electronic_subsystem_propagators.test PASS multisystem/13-restart_verlet.test PASS multisystem/14-lennard-jones.test PASS multisystem/15-electronic_system_restart.test PASS multisystem/16-bomd.test PASS multisystem/18-incompatible_timing.test PASS multisystem/19-intra_interaction.test PASS multisystem/20-ensemble.test PASS optimal_control/01-asym_doublewell.test PASS optimal_control/11-classical.test PASS periodic_systems/01-free_electrons.test PASS periodic_systems/02-cosine_potential.test PASS periodic_systems/05-lithium.test PASS periodic_systems/08-benzene_supercell.test PASS periodic_systems/11-silicon_force.test PASS periodic_systems/12-boron_nitride.test PASS periodic_systems/26-Na.test PASS periodic_systems/30-stress.test PASS periodic_systems/31-magnon_1d.test PASS periodic_systems/32-photodoping.test PASS periodic_systems/34-jellium_slab.test PASS

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All checks MPI vs. non-MPI OpenMP vs. non-OpenMP GPU vs. non-GPU Intel® vs. non-Intel® Zen 4 vs. non-Zen 4® Precision too large Close to zero Midpoint far from reference