Run spack_foss-2022a_serial

Commits > Commit ee11de90c734467b7aebfc32d0117fe9ec1eea84

Groups

  • components PASS
  • errors PASS
  • finite_systems_1d PASS
  • finite_systems_2d PASS
  • finite_systems_3d PASS
  • functionals PASS
  • lda_u PASS
  • linear_response PASS
  • long-run PASS
  • maxwell PASS
  • multisystem PASS
  • optimal_control PASS
  • periodic_systems PASS
  • photo_electron PASS
  • pseudopotentials PASS
  • real_time PASS
  • short-run PASS
  • symmetries PASS
  • tutorials PASS

Tests

  • 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/05-hartree_3d_fft.test PASS
  • components/06-hartree_3d_isf.test PASS
  • components/07-cholesky_serial.test PASS
  • components/08-gs.test PASS
  • components/10-hartree_pfft.test PASS
  • components/11-hartree_cl.test PASS
  • components/12-hartree_direct_3d.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
  • 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/02-fock-darwin.test PASS
  • finite_systems_2d/03-helium_atom.test PASS
  • finite_systems_2d/04-biot_savart.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/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
  • functionals/01-xc_1d.test PASS
  • functionals/02-xc_2d.test PASS
  • functionals/03-xc.test PASS
  • functionals/04-oep.test PASS
  • functionals/05-ks_inversion.test PASS
  • functionals/06-rdmft.test PASS
  • functionals/07-sic.test PASS
  • functionals/08-vdw_ts.test PASS
  • functionals/09-vdw_ts_sc.test PASS
  • functionals/10-vdw_d3_dna.test PASS
  • functionals/11-vdw_d3.test PASS
  • functionals/12-vdw_solid_c6.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/20-qedft-breit-2d.test PASS
  • functionals/21-qedft-breit-3d.test PASS
  • functionals/22-vdw_d3_stress.test PASS
  • lda_u/01-nio.test PASS
  • lda_u/02-ACBN0.test PASS
  • lda_u/03-ACBN0_restricted.test PASS
  • lda_u/04-ACBN0_isolated.test PASS
  • lda_u/05-forces.test PASS
  • lda_u/06-laser.test PASS
  • lda_u/07-noncollinear.test PASS
  • lda_u/08-loewdin.test PASS
  • lda_u/09-basis_from_states.test PASS
  • lda_u/10-intersite.test PASS
  • lda_u/11-full_delta.test PASS
  • lda_u/12-intersite_spinors.test PASS
  • linear_response/01-casida.test PASS
  • linear_response/02-h2o_pol_lr.test PASS
  • linear_response/03-vdw_sternheimer.test PASS
  • linear_response/04-vib_modes.test PASS
  • linear_response/05-polarizability.test PASS
  • linear_response/06-vib_modes_fd.test PASS
  • linear_response/07-casida-photons.test PASS
  • linear_response/08-sternheimer-photons.test PASS
  • maxwell/01-free-propagation.test PASS
  • maxwell/02-external-current.test PASS
  • maxwell/03-linear-medium.test PASS
  • maxwell/04-linear-medium-from-file.test PASS
  • maxwell/05-plane_waves.test PASS
  • maxwell/06-circular-polarization.test PASS
  • maxwell/07-mode-resolved-maxwell-ks-propagation.test PASS
  • maxwell/08-restart-maxwell.test PASS
  • maxwell/09-drude-medium-from-file.test PASS
  • maxwell/10-current-to-maxwell.test PASS
  • maxwell/11-leapfrog.test PASS
  • maxwell/12-tddft-currents-to-maxwell.test PASS
  • maxwell/13-extsource-bessel.test PASS
  • maxwell/14-quadrupole-pot.test PASS
  • modelmb/01-cosh_2e_1d.test PASS
  • modelmb/02-qd_2e_2d.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/07-lorentz-force.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/17-lasers.test PASS
  • multisystem/18-incompatible_timing.test PASS
  • optimal_control/01-asym_doublewell.test PASS
  • optimal_control/02-sym_doublewell.test PASS
  • optimal_control/03-localtarget.test PASS
  • optimal_control/04-box.test PASS
  • optimal_control/05-adw.test PASS
  • optimal_control/06-zbr98.test PASS
  • optimal_control/07-qoct+tddft.test PASS
  • optimal_control/08-velocities.test PASS
  • optimal_control/09-density+current.test PASS
  • optimal_control/10-current.test PASS
  • optimal_control/11-classical.test PASS
  • optimal_control/12-spintarget.test PASS
  • optimal_control/13-box-nlopt.test PASS
  • periodic_systems/01-free_electrons.test PASS
  • periodic_systems/02-cosine_potential.test PASS
  • periodic_systems/03-sodium_chain.test PASS
  • periodic_systems/04-silicon.test PASS
  • periodic_systems/05-lithium.test PASS
  • periodic_systems/06-h2o_pol_lr.test PASS
  • periodic_systems/07-mgga.test PASS
  • periodic_systems/08-benzene_supercell.test PASS
  • periodic_systems/09-etsf_io.test PASS
  • periodic_systems/10-berkeleygw.test PASS
  • periodic_systems/11-silicon_force.test PASS
  • periodic_systems/12-boron_nitride.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 PASS
  • 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/22-berry.test PASS
  • periodic_systems/23-hybrids.test PASS
  • periodic_systems/24-hartree_fock_1D.test PASS
  • periodic_systems/25-Fe_polarized.test PASS
  • periodic_systems/26-Na.test PASS
  • periodic_systems/27-Ar.test PASS
  • periodic_systems/28-mgga_kli.test PASS
  • periodic_systems/29-soc_solids.test PASS
  • periodic_systems/30-stress.test PASS
  • periodic_systems/31-magnon_1d.test PASS
  • periodic_systems/32-photodoping.test PASS
  • photo_electron/01-h1d_lin.test PASS
  • photo_electron/02-restart.test PASS
  • photo_electron/03-h1d_ati.test PASS
  • photo_electron/04-nfft.test PASS
  • photo_electron/05-pfft.test PASS
  • photo_electron/06-2D.test PASS
  • photo_electron/07-flux_1d.test PASS
  • photo_electron/09-flux_3d.test PASS
  • photo_electron/10-spm_1d.test PASS
  • photo_electron/12-spm_3d.test PASS
  • photo_electron/13-arpes_2d.test PASS
  • pseudopotentials/01-sg15-h.test PASS
  • pseudopotentials/02-cu2_hgh.test PASS
  • pseudopotentials/03-nlcc.test PASS
  • pseudopotentials/04-carbon_dojo_psml.test PASS
  • pseudopotentials/05-carbon_dojo_pbesol.test PASS
  • pseudopotentials/06-carbon_dojo_pbe.test PASS
  • pseudopotentials/07-carbon_dojo_lda.test PASS
  • pseudopotentials/08-carbon_fhi.test PASS
  • pseudopotentials/09-carbon_cpi.test PASS
  • pseudopotentials/10-helium_upf.test PASS
  • pseudopotentials/11-isotopes.test PASS
  • pseudopotentials/12-mix_and_match.test PASS
  • pseudopotentials/13-U235.test PASS
  • pseudopotentials/14-carbon_dojo_psp8.test PASS
  • pseudopotentials/15-calcium_psp8_sic.test PASS
  • pseudopotentials/16-platinum_psp8.test PASS
  • pseudopotentials/17-hgh_occupations.test PASS
  • pseudopotentials/18-Bi_pseudodojo_fr.test PASS
  • real_time/01-propagators.test PASS
  • real_time/02-propagators.test PASS
  • real_time/03-td_self_consistent.test PASS
  • real_time/05-time_propagation.test PASS
  • real_time/06-caetrs.test PASS
  • real_time/08-laser.test PASS
  • real_time/09-angular_momentum.test PASS
  • real_time/10-bomd.test PASS
  • real_time/11-tdmagnetic.test PASS
  • real_time/12-absorption.test PASS
  • real_time/13-absorption-spin.test PASS
  • real_time/14-absorption-spinors.test PASS
  • real_time/15-crank_nicolson.test PASS
  • real_time/16-sparskit.test PASS
  • real_time/17-absorption-spin_symmetry.test PASS
  • real_time/18-hhg.test PASS
  • real_time/19-td_move_ions.test PASS
  • real_time/20-pcm-local-field-absorption.test PASS
  • real_time/21-scissor.test PASS
  • real_time/22-td_move_ions_periodic.test PASS
  • real_time/23-td_qedft_breit_pxlda_adiabatic.test PASS
  • real_time/24-adsic_freeze_orbitals.test PASS
  • symmetries/01-triclinic.test PASS
  • symmetries/02-monoclinic.test PASS
  • symmetries/03-orthorombic.test PASS
  • symmetries/04-tetragonal.test PASS
  • symmetries/05-hexagonal.test PASS
  • symmetries/06-cubic.test PASS
  • symmetries/07-symmetrization_lda.test PASS
  • symmetries/08-symmetrization_mgga.test PASS
  • symmetries/09-symmetrization_gga.test PASS
  • tutorials/01-octopus_basics-getting_started.test PASS
  • tutorials/02-octopus_basics-basic_input_options.test PASS
  • tutorials/03-octopus_basics-total_energy_convergence.test PASS
  • tutorials/04-octopus_basics-visualization.test PASS
  • tutorials/05-octopus_basics-centering_a_geometry.test PASS
  • tutorials/06-octopus_basics-periodic_systems.test PASS
  • tutorials/07-octopus_basics-time_dependent_propagation.test PASS