Date: Tue, 13 Oct 2020 05:36:02 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r552182 - in head/science/octopus: . files Message-ID: <202010130536.09D5a2MX071110@repo.freebsd.org>
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Author: yuri Date: Tue Oct 13 05:36:02 2020 New Revision: 552182 URL: https://svnweb.freebsd.org/changeset/ports/552182 Log: science/octopus: Update 9.2 -> 10.1 Added: head/science/octopus/files/patch-src_Makefile.in (contents, props changed) Modified: head/science/octopus/Makefile head/science/octopus/distinfo head/science/octopus/pkg-plist Modified: head/science/octopus/Makefile ============================================================================== --- head/science/octopus/Makefile Tue Oct 13 03:50:52 2020 (r552181) +++ head/science/octopus/Makefile Tue Oct 13 05:36:02 2020 (r552182) @@ -1,8 +1,7 @@ # $FreeBSD$ PORTNAME= octopus -DISTVERSION= 9.2 -PORTREVISION= 1 +DISTVERSION= 10.1 CATEGORIES= science MASTER_SITES= https://octopus-code.org/download/${DISTVERSION}/ @@ -11,8 +10,6 @@ COMMENT= Scientific program aimed at the ab initio vir LICENSE= GPLv2 -BROKEN= fails to build - BUILD_DEPENDS= bash:shells/bash LIB_DEPENDS= libarpack.so:math/arpack-ng \ libblas.so:math/blas \ @@ -26,24 +23,23 @@ LIB_DEPENDS= libarpack.so:math/arpack-ng \ libpng.so:graphics/png \ libsymspg.so:science/spglib \ libtiff.so:graphics/tiff \ + libvdwxcfort.so:science/libvdwxc \ libwebp.so:graphics/webp \ - libxc.so:science/libxc + libxc.so:science/libxc \ + libyaml.so:textproc/libyaml -USES= compiler:c++11-lang fortran gmake jpeg localbase:ldflags perl5 shebangfix -SHEBANG_FILES= src/fdep/fortran_dependencies.pl +USES= compiler:c++11-lang fortran gmake jpeg localbase:ldflags perl5 python shebangfix +SHEBANG_FILES= src/fdep/fortran_dependencies.pl testsuite/performance/create_combinations.py GNU_CONFIGURE= yes CONFIGURE_SHELL= ${PREFIX}/bin/bash USE_CXXSTD= c++11 +LDFLAGS+= -lsymspg FCFLAGS+= -I${LOCALBASE}/include -ffree-line-length-none OPTIONS_DEFINE= OPENMP OPTIONS_DEFAULT= OPENMP OPENMP_CONFIGURE_ENABLE= openmp - -post-extract: # unbundle spglib, see https://gitlab.com/octopus-code/octopus/issues/124 - @${RM} -r ${WRKSRC}/external_libs/spglib-* - @${FIND} ${WRKSRC} -name Makefile.in | ${XARGS} ${REINPLACE_CMD} 's|$$(top_builddir)/external_libs/spglib-1\.9\.9/src/libsymspg\.a|${LOCALBASE}/lib/libsymspg.so|' post-stage: # https://gitlab.com/octopus-code/octopus/issues/108 @${RM} ${STAGEDIR}${PREFIX}/include/yaml.h Modified: head/science/octopus/distinfo ============================================================================== --- head/science/octopus/distinfo Tue Oct 13 03:50:52 2020 (r552181) +++ head/science/octopus/distinfo Tue Oct 13 05:36:02 2020 (r552182) @@ -1,3 +1,3 @@ -TIMESTAMP = 1586043435 -SHA256 (octopus-9.2.tar.gz) = 85ff24944de5bafdee98acc6fc0b74c80d37b29ab245da6ccc749ab9cc66601a -SIZE (octopus-9.2.tar.gz) = 49783044 +TIMESTAMP = 1602561729 +SHA256 (octopus-10.1.tar.gz) = b6a660a99ed593c1d491e2d11cfff9ce87f0d80d527d9ff47fd983533d45adc6 +SIZE (octopus-10.1.tar.gz) = 50077848 Added: head/science/octopus/files/patch-src_Makefile.in ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/octopus/files/patch-src_Makefile.in Tue Oct 13 05:36:02 2020 (r552182) @@ -0,0 +1,34 @@ +--- src/Makefile.in.orig 2020-10-13 04:32:13 UTC ++++ src/Makefile.in +@@ -269,7 +269,6 @@ oct_casida_spectrum_OBJECTS = $(am_oct_casida_spectrum + am__DEPENDENCIES_1 = + @COMPILE_OPENCL_TRUE@am__DEPENDENCIES_2 = $(top_builddir)/external_libs/fortrancl/libfortrancl.a + am__DEPENDENCIES_3 = $(top_builddir)/external_libs/qshep/libqshep.a \ +- $(top_builddir)/external_libs/spglib-1.9.9/src/libsymspg.a \ + $(top_builddir)/external_libs/bpdn/libbpdn.a \ + $(top_builddir)/external_libs/dftd3/libdftd3.a \ + $(am__DEPENDENCIES_2) $(am__append_3) $(am__append_5) +@@ -852,7 +851,6 @@ top_srcdir = @top_srcdir@ + # we should not have libyaml here if we used an external one... + FCFLAGS_MODS = @F90_MODULE_FLAG@$(top_builddir)/external_libs/bpdn \ + @F90_MODULE_FLAG@$(top_builddir)/external_libs/dftd3 \ +- @F90_MODULE_FLAG@$(top_builddir)/external_libs/spglib-1.9.9/src/ \ + @FCFLAGS_LIBXC@ @FCFLAGS_PSPIO@ @FCFLAGS_PSOLVER@ \ + @FCFLAGS_ISF@ @FCFLAGS_FUTILE@ @FCFLAGS_FFTW@ @FCFLAGS_PFFT@ \ + @FCFLAGS_PNFFT@ @FCFLAGS_NETCDF@ @FCFLAGS_ETSF_IO@ \ +@@ -861,7 +859,6 @@ FCFLAGS_MODS = @F90_MODULE_FLAG@$(top_builddir)/extern + $(am__append_2) + AM_CPPFLAGS = -I$(top_srcdir)/src/include \ + -I$(top_builddir)/src/include \ +- -I$(top_srcdir)/external_libs/spglib-1.9.9/src \ + -I$(top_srcdir)/liboct_parser $(GSL_CFLAGS) $(GD_CFLAGS) \ + @METIS_CFLAGS@ @PARMETIS_CFLAGS@ @CFLAGS_NFFT@ @CFLAGS_FFTW@ \ + @CFLAGS_CUDA@ -DSHARE_DIR='"$(pkgdatadir)"' $(am__append_4) +@@ -881,7 +878,6 @@ core_LIBS = \ + @GSL_LIBS@ @LIBS_LIBXC@ @FCEXTRALIBS@ + + external_LIBS = $(top_builddir)/external_libs/qshep/libqshep.a \ +- $(top_builddir)/external_libs/spglib-1.9.9/src/libsymspg.a \ + $(top_builddir)/external_libs/bpdn/libbpdn.a \ + $(top_builddir)/external_libs/dftd3/libdftd3.a $(am__append_1) \ + $(am__append_3) $(am__append_5) Modified: head/science/octopus/pkg-plist ============================================================================== --- head/science/octopus/pkg-plist Tue Oct 13 03:50:52 2020 (r552181) +++ head/science/octopus/pkg-plist Tue Oct 13 05:36:02 2020 (r552182) @@ -1,3 +1,4 @@ +bin/create_combinations.py bin/oct-analyze_projections bin/oct-atomic_occupations bin/oct-casida_spectrum @@ -15,11 +16,15 @@ bin/oct-local_multipoles bin/oct-oscillator-strength bin/oct-photoelectron_spectrum bin/oct-propagation_spectrum +bin/oct-run_performance_testsuite.sh bin/oct-run_periodic_table bin/oct-run_regression_test.pl bin/oct-run_testsuite.sh +bin/oct-spin_susceptibility +bin/oct-unfold bin/oct-vdW_c6 bin/oct-vibrational_spectrum +bin/oct-wannier90 bin/oct-xyz-anim bin/octopus include/liboct_parser.h @@ -37,11 +42,14 @@ man/man1/oct-vibrational_spectrum.1.gz man/man1/oct-xyz-anim.1.gz man/man1/octopus.1.gz %%DATADIR%%/dftd3/pars.dat +%%DATADIR%%/doc/vars/Atomic_Orbitals.html %%DATADIR%%/doc/vars/Calculation_Modes.html +%%DATADIR%%/doc/vars/ClassicalParticles.html %%DATADIR%%/doc/vars/Execution.html %%DATADIR%%/doc/vars/Hamiltonian.html %%DATADIR%%/doc/vars/Linear_Response.html %%DATADIR%%/doc/vars/Math.html +%%DATADIR%%/doc/vars/MaxwellStates.html %%DATADIR%%/doc/vars/Mesh.html %%DATADIR%%/doc/vars/Output.html %%DATADIR%%/doc/vars/SCF.html @@ -83,20 +91,26 @@ man/man1/octopus.1.gz %%DATADIR%%/opencl/convert.cl %%DATADIR%%/opencl/copy.cl %%DATADIR%%/opencl/cuda_compat.h +%%DATADIR%%/opencl/curl.cl %%DATADIR%%/opencl/density.cl %%DATADIR%%/opencl/forces.cl %%DATADIR%%/opencl/mesh_batch.cl +%%DATADIR%%/opencl/mesh_batch_single.cl %%DATADIR%%/opencl/mesh_to_cube.cl +%%DATADIR%%/opencl/mod_sqr.cl %%DATADIR%%/opencl/mul.cl %%DATADIR%%/opencl/operate.cl %%DATADIR%%/opencl/pack.cl %%DATADIR%%/opencl/phase.cl +%%DATADIR%%/opencl/phase_spiral.cl %%DATADIR%%/opencl/points.cl %%DATADIR%%/opencl/projector.cl %%DATADIR%%/opencl/rotate.cl +%%DATADIR%%/opencl/set_one.cl %%DATADIR%%/opencl/set_zero.cl %%DATADIR%%/opencl/subarray.cl %%DATADIR%%/opencl/trsm.cl +%%DATADIR%%/opencl/uvw_to_xyz.cl %%DATADIR%%/opencl/vpsi.cl %%DATADIR%%/pseudopotentials/HGH/lda/Ag.hgh %%DATADIR%%/pseudopotentials/HGH/lda/Al.hgh @@ -1011,6 +1025,8 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/components/02-derivatives_2d.01.inp %%DATADIR%%/testsuite/components/02-derivatives_2d.test %%DATADIR%%/testsuite/components/03-derivatives_3d.01.inp +%%DATADIR%%/testsuite/components/03-derivatives_3d.02-non-orthogonal.inp +%%DATADIR%%/testsuite/components/03-derivatives_3d.02-non-orthogonal_unpacked.inp %%DATADIR%%/testsuite/components/03-derivatives_3d.test %%DATADIR%%/testsuite/components/04-hartree_3d_cg.01-cg_corrected.inp %%DATADIR%%/testsuite/components/04-hartree_3d_cg.test @@ -1044,9 +1060,9 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/components/15-cholesky_parallel.01-real.inp %%DATADIR%%/testsuite/components/15-cholesky_parallel.02-complex.inp %%DATADIR%%/testsuite/components/15-cholesky_parallel.test -%%DATADIR%%/testsuite/components/16-hartree_3d_libisf.01-libisf.inp -%%DATADIR%%/testsuite/components/16-hartree_3d_libisf.02-libisf.inp -%%DATADIR%%/testsuite/components/16-hartree_3d_libisf.test +%%DATADIR%%/testsuite/components/16-hartree_3d_psolver.01-psolver.inp +%%DATADIR%%/testsuite/components/16-hartree_3d_psolver.02-psolver.inp +%%DATADIR%%/testsuite/components/16-hartree_3d_psolver.test %%DATADIR%%/testsuite/components/17-recipe.inp %%DATADIR%%/testsuite/components/17-recipe.test %%DATADIR%%/testsuite/components/18-interpolation.01-1d.inp @@ -1059,6 +1075,20 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/components/20-dft_u.test %%DATADIR%%/testsuite/components/21-hamiltonian_apply.01-Si.inp %%DATADIR%%/testsuite/components/21-hamiltonian_apply.test +%%DATADIR%%/testsuite/components/22-density_calc.01-Si.inp +%%DATADIR%%/testsuite/components/22-density_calc.test +%%DATADIR%%/testsuite/components/23-exponential_apply.01-jellium.inp +%%DATADIR%%/testsuite/components/23-exponential_apply.test +%%DATADIR%%/testsuite/components/24-boundaries.01-jellium.inp +%%DATADIR%%/testsuite/components/24-boundaries.test +%%DATADIR%%/testsuite/components/25-subspace.01-jellium.inp +%%DATADIR%%/testsuite/components/25-subspace.test +%%DATADIR%%/testsuite/components/26-batch_ops.01-jellium.inp +%%DATADIR%%/testsuite/components/26-batch_ops.02-jellium-complex.inp +%%DATADIR%%/testsuite/components/26-batch_ops.03-jellium-spinor.inp +%%DATADIR%%/testsuite/components/26-batch_ops.test +%%DATADIR%%/testsuite/components/27-clock.01.inp +%%DATADIR%%/testsuite/components/27-clock.test %%DATADIR%%/testsuite/finite_systems_1d/01-hydrogen.01-ground_state.inp %%DATADIR%%/testsuite/finite_systems_1d/01-hydrogen.02-excited_state.inp %%DATADIR%%/testsuite/finite_systems_1d/01-hydrogen.03-dummy.inp @@ -1067,6 +1097,8 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/finite_systems_1d/02-neon_mpi.02-ground_state-kli_par_domains.inp %%DATADIR%%/testsuite/finite_systems_1d/02-neon_mpi.03-td_calc-kli_par_states.inp %%DATADIR%%/testsuite/finite_systems_1d/02-neon_mpi.test +%%DATADIR%%/testsuite/finite_systems_1d/03-He-Hartree-Fock.01-gs.inp +%%DATADIR%%/testsuite/finite_systems_1d/03-He-Hartree-Fock.test %%DATADIR%%/testsuite/finite_systems_1d/09-morse.01-gs.inp %%DATADIR%%/testsuite/finite_systems_1d/09-morse.02-unocc.inp %%DATADIR%%/testsuite/finite_systems_1d/09-morse.03-td.inp @@ -1097,6 +1129,8 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/finite_systems_3d/01-carbon_atom.01-psf_l0.inp %%DATADIR%%/testsuite/finite_systems_3d/01-carbon_atom.02-psf_l1.inp %%DATADIR%%/testsuite/finite_systems_3d/01-carbon_atom.03-ground_state_double_grid.inp +%%DATADIR%%/testsuite/finite_systems_3d/01-carbon_atom.04-static_field.inp +%%DATADIR%%/testsuite/finite_systems_3d/01-carbon_atom.05-smear.inp %%DATADIR%%/testsuite/finite_systems_3d/01-carbon_atom.test %%DATADIR%%/testsuite/finite_systems_3d/02-curvilinear_coordinates.01-gygi.inp %%DATADIR%%/testsuite/finite_systems_3d/02-curvilinear_coordinates.test @@ -1145,6 +1179,8 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/finite_systems_3d/13-full_potential_hydrogen.02-gs-cg.inp %%DATADIR%%/testsuite/finite_systems_3d/13-full_potential_hydrogen.test %%DATADIR%%/testsuite/finite_systems_3d/14-fullerene_unpacked.01-gs.inp +%%DATADIR%%/testsuite/finite_systems_3d/14-fullerene_unpacked.02-td-unpacked.inp +%%DATADIR%%/testsuite/finite_systems_3d/14-fullerene_unpacked.03-td-packed.inp %%DATADIR%%/testsuite/finite_systems_3d/14-fullerene_unpacked.test %%DATADIR%%/testsuite/finite_systems_3d/15-fullerene_stdlcao.01-gs.inp %%DATADIR%%/testsuite/finite_systems_3d/15-fullerene_stdlcao.test @@ -1163,6 +1199,7 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/finite_systems_3d/20-eigensolver.05-evolution.inp %%DATADIR%%/testsuite/finite_systems_3d/20-eigensolver.06-rmmdiis.inp %%DATADIR%%/testsuite/finite_systems_3d/20-eigensolver.07-psd.inp +%%DATADIR%%/testsuite/finite_systems_3d/20-eigensolver.08-rmmdiis-noscalapack.inp %%DATADIR%%/testsuite/finite_systems_3d/20-eigensolver.test %%DATADIR%%/testsuite/finite_systems_3d/21-lobpcg.01-spin_polarized.inp %%DATADIR%%/testsuite/finite_systems_3d/21-lobpcg.02-spinors.inp @@ -1184,8 +1221,10 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/finite_systems_3d/25-multiresolution.test %%DATADIR%%/testsuite/finite_systems_3d/27-fine_mesh.01-gs.inp %%DATADIR%%/testsuite/finite_systems_3d/27-fine_mesh.test -%%DATADIR%%/testsuite/finite_systems_3d/29-pcm_chlorine_anion.01-ground_state.inp -%%DATADIR%%/testsuite/finite_systems_3d/29-pcm_chlorine_anion.02-td_prop.inp +%%DATADIR%%/testsuite/finite_systems_3d/29-pcm_chlorine_anion.01-ground_state-n60.inp +%%DATADIR%%/testsuite/finite_systems_3d/29-pcm_chlorine_anion.02-td_prop-n60.inp +%%DATADIR%%/testsuite/finite_systems_3d/29-pcm_chlorine_anion.03-ground_state-n60-poisson.inp +%%DATADIR%%/testsuite/finite_systems_3d/29-pcm_chlorine_anion.04-ground_state-n240.inp %%DATADIR%%/testsuite/finite_systems_3d/29-pcm_chlorine_anion.test %%DATADIR%%/testsuite/finite_systems_3d/30-local_multipoles.01-gs.inp %%DATADIR%%/testsuite/finite_systems_3d/30-local_multipoles.02-multipoles.inp @@ -1193,13 +1232,21 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/finite_systems_3d/31-acetylene_b3lyp.01-gs.inp %%DATADIR%%/testsuite/finite_systems_3d/31-acetylene_b3lyp.test %%DATADIR%%/testsuite/finite_systems_3d/32-tdpcm_methane.01-ground_state.inp -%%DATADIR%%/testsuite/finite_systems_3d/32-tdpcm_methane.02-td_prop_noneq.inp +%%DATADIR%%/testsuite/finite_systems_3d/32-tdpcm_methane.02-td_prop_neq.inp %%DATADIR%%/testsuite/finite_systems_3d/32-tdpcm_methane.03-td_prop_eom.inp %%DATADIR%%/testsuite/finite_systems_3d/32-tdpcm_methane.test %%DATADIR%%/testsuite/finite_systems_3d/33-cg.01-orthogonalize_all.inp %%DATADIR%%/testsuite/finite_systems_3d/33-cg.02-additional_terms.inp %%DATADIR%%/testsuite/finite_systems_3d/33-cg.03-cg_direction.inp %%DATADIR%%/testsuite/finite_systems_3d/33-cg.test +%%DATADIR%%/testsuite/finite_systems_3d/34-walltime.01-gs_walltime.inp +%%DATADIR%%/testsuite/finite_systems_3d/34-walltime.02-restart_gs.inp +%%DATADIR%%/testsuite/finite_systems_3d/34-walltime.03-td_walltime.inp +%%DATADIR%%/testsuite/finite_systems_3d/34-walltime.04-restart_td.inp +%%DATADIR%%/testsuite/finite_systems_3d/34-walltime.test +%%DATADIR%%/testsuite/finite_systems_3d/35-slater_x.01-gs.inp +%%DATADIR%%/testsuite/finite_systems_3d/35-slater_x.02-gs_spinors.inp +%%DATADIR%%/testsuite/finite_systems_3d/35-slater_x.test %%DATADIR%%/testsuite/functionals/01-xc_1d.01-wfs-lda.inp %%DATADIR%%/testsuite/functionals/01-xc_1d.02-wfs-hf.inp %%DATADIR%%/testsuite/functionals/01-xc_1d.lda_csc.inp @@ -1283,9 +1330,11 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/functionals/03-xc.lda_c_xalpha.inp %%DATADIR%%/testsuite/functionals/03-xc.lda_x.inp %%DATADIR%%/testsuite/functionals/03-xc.lda_xc_teter93.inp +%%DATADIR%%/testsuite/functionals/03-xc.mvorb_hse06_fock.inp %%DATADIR%%/testsuite/functionals/03-xc.pbe0_fock.inp %%DATADIR%%/testsuite/functionals/03-xc.pbe0_oep.inp %%DATADIR%%/testsuite/functionals/03-xc.sic_pz.inp +%%DATADIR%%/testsuite/functionals/03-xc.slater.inp %%DATADIR%%/testsuite/functionals/03-xc.test %%DATADIR%%/testsuite/functionals/04-oep.01-jellium-lsda.inp %%DATADIR%%/testsuite/functionals/04-oep.02-jellium-exx_kli.inp @@ -1295,8 +1344,8 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/functionals/05-ks_inversion.02-two_particle.inp %%DATADIR%%/testsuite/functionals/05-ks_inversion.03-inversion.inp %%DATADIR%%/testsuite/functionals/05-ks_inversion.test -%%DATADIR%%/testsuite/functionals/06-rdmft.01-lda.inp -%%DATADIR%%/testsuite/functionals/06-rdmft.02-gs.inp +%%DATADIR%%/testsuite/functionals/06-rdmft.01-ip.inp +%%DATADIR%%/testsuite/functionals/06-rdmft.02-gs_basis.inp %%DATADIR%%/testsuite/functionals/06-rdmft.03-gs_grid.inp %%DATADIR%%/testsuite/functionals/06-rdmft.test %%DATADIR%%/testsuite/functionals/07-sic.01-gs.inp @@ -1318,7 +1367,21 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/functionals/13-libvdwxc_h2o.test %%DATADIR%%/testsuite/functionals/14-libvdwxc_Be_hcp.01-vdwdfcx.inp %%DATADIR%%/testsuite/functionals/14-libvdwxc_Be_hcp.test +%%DATADIR%%/testsuite/functionals/15-oep-CG.01-kli.inp +%%DATADIR%%/testsuite/functionals/15-oep-CG.02-oep-bb.inp +%%DATADIR%%/testsuite/functionals/15-oep-CG.test +%%DATADIR%%/testsuite/functionals/16-dressed-rdmft.01-ip.inp +%%DATADIR%%/testsuite/functionals/16-dressed-rdmft.02-hf.inp +%%DATADIR%%/testsuite/functionals/16-dressed-rdmft.03-rdmft.inp +%%DATADIR%%/testsuite/functionals/16-dressed-rdmft.test +%%DATADIR%%/testsuite/functionals/17-oep-photons.01-kli-spinpolarized.inp +%%DATADIR%%/testsuite/functionals/17-oep-photons.02-kli.inp +%%DATADIR%%/testsuite/functionals/17-oep-photons.03-oep.inp +%%DATADIR%%/testsuite/functionals/17-oep-photons.test +%%DATADIR%%/testsuite/functionals/18-mgga.01-br89.inp +%%DATADIR%%/testsuite/functionals/18-mgga.test %%DATADIR%%/testsuite/lda_u/01-nio.01-U5-gs.inp +%%DATADIR%%/testsuite/lda_u/01-nio.02-unocc.inp %%DATADIR%%/testsuite/lda_u/01-nio.test %%DATADIR%%/testsuite/lda_u/02-ACBN0.01-nio.inp %%DATADIR%%/testsuite/lda_u/02-ACBN0.02-lif.inp @@ -1340,11 +1403,16 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/lda_u/07-noncollinear.02-acbn0.inp %%DATADIR%%/testsuite/lda_u/07-noncollinear.test %%DATADIR%%/testsuite/lda_u/08-loewdin.01-Si.inp +%%DATADIR%%/testsuite/lda_u/08-loewdin.02-intersite.inp +%%DATADIR%%/testsuite/lda_u/08-loewdin.03-intersite_domains.inp %%DATADIR%%/testsuite/lda_u/08-loewdin.test %%DATADIR%%/testsuite/lda_u/09-basis_from_states.01-lda.inp %%DATADIR%%/testsuite/lda_u/09-basis_from_states.02-acbn0.inp %%DATADIR%%/testsuite/lda_u/09-basis_from_states.fhi %%DATADIR%%/testsuite/lda_u/09-basis_from_states.test +%%DATADIR%%/testsuite/lda_u/10-intersite.01-Na2.inp +%%DATADIR%%/testsuite/lda_u/10-intersite.02-graphite.inp +%%DATADIR%%/testsuite/lda_u/10-intersite.test %%DATADIR%%/testsuite/linear_response/01-casida.01-gs.inp %%DATADIR%%/testsuite/linear_response/01-casida.012-vib_modes.inp %%DATADIR%%/testsuite/linear_response/01-casida.02-unocc.inp @@ -1373,6 +1441,29 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/linear_response/06-vib_modes_fd.01-ground_state.inp %%DATADIR%%/testsuite/linear_response/06-vib_modes_fd.01-vib_modes_fd.inp %%DATADIR%%/testsuite/linear_response/06-vib_modes_fd.test +%%DATADIR%%/testsuite/maxwell/01-free-propagation.01-1_pulse_td.inp +%%DATADIR%%/testsuite/maxwell/01-free-propagation.02-2_pulses_td.inp +%%DATADIR%%/testsuite/maxwell/01-free-propagation.test +%%DATADIR%%/testsuite/multisystem/01-nested_systems.01-two_levels.inp +%%DATADIR%%/testsuite/multisystem/01-nested_systems.02-three_levels.inp +%%DATADIR%%/testsuite/multisystem/01-nested_systems.03-four_levels.inp +%%DATADIR%%/testsuite/multisystem/01-nested_systems.test +%%DATADIR%%/testsuite/multisystem/02-interaction_graph.01-three_body.inp +%%DATADIR%%/testsuite/multisystem/02-interaction_graph.test +%%DATADIR%%/testsuite/multisystem/03-propagation_verlet.01-two_body.inp +%%DATADIR%%/testsuite/multisystem/03-propagation_verlet.02-three_body.inp +%%DATADIR%%/testsuite/multisystem/03-propagation_verlet.03-two_body_different_time_steps.inp +%%DATADIR%%/testsuite/multisystem/03-propagation_verlet.04-three_body_different_time_steps.inp +%%DATADIR%%/testsuite/multisystem/03-propagation_verlet.test +%%DATADIR%%/testsuite/multisystem/04-propagation_beeman.01-two_body.inp +%%DATADIR%%/testsuite/multisystem/04-propagation_beeman.02-three_body.inp +%%DATADIR%%/testsuite/multisystem/04-propagation_beeman.03-two_body_different_time_steps.inp +%%DATADIR%%/testsuite/multisystem/04-propagation_beeman.04-three_body_different_time_steps.inp +%%DATADIR%%/testsuite/multisystem/04-propagation_beeman.test +%%DATADIR%%/testsuite/multisystem/99-carbon_hydrogen.01-gs.inp +%%DATADIR%%/testsuite/multisystem/99-carbon_hydrogen.02-td.inp +%%DATADIR%%/testsuite/multisystem/99-carbon_hydrogen.03-td_restart.inp +%%DATADIR%%/testsuite/multisystem/99-carbon_hydrogen.test %%DATADIR%%/testsuite/optimal_control/01-asym_doublewell.01-ground_state.inp %%DATADIR%%/testsuite/optimal_control/01-asym_doublewell.02-unocc.inp %%DATADIR%%/testsuite/optimal_control/01-asym_doublewell.03-oct_run.inp @@ -1421,6 +1512,7 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/optimal_control/10-current.test %%DATADIR%%/testsuite/optimal_control/11-classical.01-ground_state.inp %%DATADIR%%/testsuite/optimal_control/11-classical.02-oct.inp +%%DATADIR%%/testsuite/optimal_control/11-classical.03-oct_taylor.inp %%DATADIR%%/testsuite/optimal_control/11-classical.test %%DATADIR%%/testsuite/optimal_control/12-spintarget.01-ground_state.inp %%DATADIR%%/testsuite/optimal_control/12-spintarget.02-oct.inp @@ -1428,6 +1520,22 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/optimal_control/13-box-nlopt.03-bobyqa.inp %%DATADIR%%/testsuite/optimal_control/13-box-nlopt.04-lbfgs.inp %%DATADIR%%/testsuite/optimal_control/13-box-nlopt.test +%%DATADIR%%/testsuite/performance/Makefile.performance +%%DATADIR%%/testsuite/performance/compare_results.py +%%DATADIR%%/testsuite/performance/tests/batch_ops.combinations.yaml +%%DATADIR%%/testsuite/performance/tests/batch_ops.inp +%%DATADIR%%/testsuite/performance/tests/boundaries.combinations.yaml +%%DATADIR%%/testsuite/performance/tests/boundaries.inp +%%DATADIR%%/testsuite/performance/tests/density_calc.combinations.yaml +%%DATADIR%%/testsuite/performance/tests/density_calc.inp +%%DATADIR%%/testsuite/performance/tests/exponential_apply.combinations.yaml +%%DATADIR%%/testsuite/performance/tests/exponential_apply.inp +%%DATADIR%%/testsuite/performance/tests/hamiltonian_apply.combinations.yaml +%%DATADIR%%/testsuite/performance/tests/hamiltonian_apply.inp +%%DATADIR%%/testsuite/performance/tests/orthogonalization.combinations.yaml +%%DATADIR%%/testsuite/performance/tests/orthogonalization.inp +%%DATADIR%%/testsuite/performance/tests/subspace_diag.combinations.yaml +%%DATADIR%%/testsuite/performance/tests/subspace_diag.inp %%DATADIR%%/testsuite/periodic_systems/01-free_electrons.01-ground_state.inp %%DATADIR%%/testsuite/periodic_systems/01-free_electrons.02-unocc.inp %%DATADIR%%/testsuite/periodic_systems/01-free_electrons.test @@ -1475,14 +1583,20 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/periodic_systems/12-boron_nitride.test %%DATADIR%%/testsuite/periodic_systems/13-primitive.01-diamond.inp %%DATADIR%%/testsuite/periodic_systems/13-primitive.02-graphene.inp +%%DATADIR%%/testsuite/periodic_systems/13-primitive.03-bcc_iron.inp %%DATADIR%%/testsuite/periodic_systems/13-primitive.test %%DATADIR%%/testsuite/periodic_systems/14-silicon_shifts.01-gs.inp %%DATADIR%%/testsuite/periodic_systems/14-silicon_shifts.02-td.inp -%%DATADIR%%/testsuite/periodic_systems/14-silicon_shifts.03-delayed_kick.inp -%%DATADIR%%/testsuite/periodic_systems/14-silicon_shifts.04-dielectric_function.inp +%%DATADIR%%/testsuite/periodic_systems/14-silicon_shifts.03-td_parstates.inp +%%DATADIR%%/testsuite/periodic_systems/14-silicon_shifts.04-delayed_kick.inp +%%DATADIR%%/testsuite/periodic_systems/14-silicon_shifts.05-dielectric_function.inp %%DATADIR%%/testsuite/periodic_systems/14-silicon_shifts.test %%DATADIR%%/testsuite/periodic_systems/15-bandstructure.01-gs.inp %%DATADIR%%/testsuite/periodic_systems/15-bandstructure.02-unocc.inp +%%DATADIR%%/testsuite/periodic_systems/15-bandstructure.03-wannier90_setup.inp +%%DATADIR%%/testsuite/periodic_systems/15-bandstructure.04-wannier90.nnkp +%%DATADIR%%/testsuite/periodic_systems/15-bandstructure.04-wannier90.win +%%DATADIR%%/testsuite/periodic_systems/15-bandstructure.04-wannier90_output.inp %%DATADIR%%/testsuite/periodic_systems/15-bandstructure.test %%DATADIR%%/testsuite/periodic_systems/16-sodium_chain_cylinder.01-ground_state.inp %%DATADIR%%/testsuite/periodic_systems/16-sodium_chain_cylinder.02-unocc.inp @@ -1491,7 +1605,20 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/periodic_systems/16-sodium_chain_cylinder.test %%DATADIR%%/testsuite/periodic_systems/17-aluminium.01-gs.inp %%DATADIR%%/testsuite/periodic_systems/17-aluminium.02-td.inp +%%DATADIR%%/testsuite/periodic_systems/17-aluminium.03-conductivity.inp %%DATADIR%%/testsuite/periodic_systems/17-aluminium.test +%%DATADIR%%/testsuite/periodic_systems/18-TiO2.01-gs.inp +%%DATADIR%%/testsuite/periodic_systems/18-TiO2.test +%%DATADIR%%/testsuite/periodic_systems/19-unfolding.01-gs.inp +%%DATADIR%%/testsuite/periodic_systems/19-unfolding.02-setup.inp +%%DATADIR%%/testsuite/periodic_systems/19-unfolding.03-unocc.inp +%%DATADIR%%/testsuite/periodic_systems/19-unfolding.04-run.inp +%%DATADIR%%/testsuite/periodic_systems/19-unfolding.test +%%DATADIR%%/testsuite/periodic_systems/20-masked_periodic_boundaries.01-graphene.inp +%%DATADIR%%/testsuite/periodic_systems/20-masked_periodic_boundaries.test +%%DATADIR%%/testsuite/periodic_systems/21-magnon.01-gs.inp +%%DATADIR%%/testsuite/periodic_systems/21-magnon.02-td.inp +%%DATADIR%%/testsuite/periodic_systems/21-magnon.test %%DATADIR%%/testsuite/photo_electron/01-h1d_lin.01-mask.inp %%DATADIR%%/testsuite/photo_electron/01-h1d_lin.02-ba.inp %%DATADIR%%/testsuite/photo_electron/01-h1d_lin.test @@ -1514,7 +1641,6 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/pseudopotentials/01-sg15-h.test %%DATADIR%%/testsuite/pseudopotentials/02-cu2_hgh.01_gs.inp %%DATADIR%%/testsuite/pseudopotentials/02-cu2_hgh.02_gs_current.inp -%%DATADIR%%/testsuite/pseudopotentials/02-cu2_hgh.03_gs_current_fast.inp %%DATADIR%%/testsuite/pseudopotentials/02-cu2_hgh.test %%DATADIR%%/testsuite/pseudopotentials/03-nlcc.01-Fatom.inp %%DATADIR%%/testsuite/pseudopotentials/03-nlcc.F.UPF @@ -1542,8 +1668,8 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/pseudopotentials/11-isotopes.01-deuterium.inp %%DATADIR%%/testsuite/pseudopotentials/11-isotopes.02-tritium.inp %%DATADIR%%/testsuite/pseudopotentials/11-isotopes.test -%%DATADIR%%/testsuite/pseudopotentials/12_mix_and_match.01-mgo.inp -%%DATADIR%%/testsuite/pseudopotentials/12_mix_and_match.test +%%DATADIR%%/testsuite/pseudopotentials/12-mix_and_match.01-mgo.inp +%%DATADIR%%/testsuite/pseudopotentials/12-mix_and_match.test %%DATADIR%%/testsuite/pseudopotentials/13-U235.01-gs.inp %%DATADIR%%/testsuite/pseudopotentials/13-U235.test %%DATADIR%%/testsuite/pseudopotentials/14-carbon_dojo_psp8.01-gs.inp @@ -1560,13 +1686,15 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/pseudopotentials/17-lithium_automatic.test %%DATADIR%%/testsuite/real_time/01-propagators.01-gs.inp %%DATADIR%%/testsuite/real_time/01-propagators.02-expmid.inp -%%DATADIR%%/testsuite/real_time/01-propagators.03-etrs.inp -%%DATADIR%%/testsuite/real_time/01-propagators.04-aetrs.inp -%%DATADIR%%/testsuite/real_time/01-propagators.05-caetrs.inp -%%DATADIR%%/testsuite/real_time/01-propagators.06-cn.inp -%%DATADIR%%/testsuite/real_time/01-propagators.07-magnus.inp -%%DATADIR%%/testsuite/real_time/01-propagators.08-exprk4.inp -%%DATADIR%%/testsuite/real_time/01-propagators.09-cfmagnus4.inp +%%DATADIR%%/testsuite/real_time/01-propagators.03-etrs_taylor.inp +%%DATADIR%%/testsuite/real_time/01-propagators.04-etrs_lanczos.inp +%%DATADIR%%/testsuite/real_time/01-propagators.05-etrs_chebyshev.inp +%%DATADIR%%/testsuite/real_time/01-propagators.06-aetrs.inp +%%DATADIR%%/testsuite/real_time/01-propagators.07-caetrs.inp +%%DATADIR%%/testsuite/real_time/01-propagators.08-cn.inp +%%DATADIR%%/testsuite/real_time/01-propagators.09-magnus.inp +%%DATADIR%%/testsuite/real_time/01-propagators.10-exprk4.inp +%%DATADIR%%/testsuite/real_time/01-propagators.11-cfmagnus4.inp %%DATADIR%%/testsuite/real_time/01-propagators.test %%DATADIR%%/testsuite/real_time/02-propagators.01-gs.inp %%DATADIR%%/testsuite/real_time/02-propagators.02-cnsparskit.inp @@ -1579,8 +1707,9 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/real_time/05-time_propagation.01-gs.inp %%DATADIR%%/testsuite/real_time/05-time_propagation.02-td_domains.inp %%DATADIR%%/testsuite/real_time/05-time_propagation.03-td_domains_states.inp -%%DATADIR%%/testsuite/real_time/05-time_propagation.04-td_md.inp -%%DATADIR%%/testsuite/real_time/05-time_propagation.05-td_fast_md.inp +%%DATADIR%%/testsuite/real_time/05-time_propagation.04-td_domains_states-reorder_ranks.inp +%%DATADIR%%/testsuite/real_time/05-time_propagation.05-td_md.inp +%%DATADIR%%/testsuite/real_time/05-time_propagation.06-td_fast_md.inp %%DATADIR%%/testsuite/real_time/05-time_propagation.test %%DATADIR%%/testsuite/real_time/06-caetrs.01-gs.inp %%DATADIR%%/testsuite/real_time/06-caetrs.02-kick.inp @@ -1649,6 +1778,13 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/real_time/19-td_move_ions.02-td.inp %%DATADIR%%/testsuite/real_time/19-td_move_ions.03-td_restart.inp %%DATADIR%%/testsuite/real_time/19-td_move_ions.test +%%DATADIR%%/testsuite/real_time/20-pcm-local-field-absorption.01-gs.inp +%%DATADIR%%/testsuite/real_time/20-pcm-local-field-absorption.02-td_prop_eom.inp +%%DATADIR%%/testsuite/real_time/20-pcm-local-field-absorption.test +%%DATADIR%%/testsuite/real_time/21-scissor.01-gs.inp +%%DATADIR%%/testsuite/real_time/21-scissor.02-td.inp +%%DATADIR%%/testsuite/real_time/21-scissor.03-spectrum.inp +%%DATADIR%%/testsuite/real_time/21-scissor.test %%DATADIR%%/testsuite/symmetries/01-triclinic.01-spg1.inp %%DATADIR%%/testsuite/symmetries/01-triclinic.02-spg2.inp %%DATADIR%%/testsuite/symmetries/01-triclinic.test @@ -1891,7 +2027,8 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/symmetries/07-symmetrization_lda.test %%DATADIR%%/testsuite/symmetries/08-symmetrization_mgga.01-spg3_sym.inp %%DATADIR%%/testsuite/symmetries/08-symmetrization_mgga.test -%%DATADIR%%/testsuite/symmetries/09-symmetrization_gga.01-spg143_sym.inp +%%DATADIR%%/testsuite/symmetries/09-symmetrization_gga.01-spg143_nosym.inp +%%DATADIR%%/testsuite/symmetries/09-symmetrization_gga.02-spg143_sym.inp %%DATADIR%%/testsuite/symmetries/09-symmetrization_gga.test %%DATADIR%%/testsuite/tutorials/01-octopus_basics-getting_started.01-H_atom.inp %%DATADIR%%/testsuite/tutorials/01-octopus_basics-getting_started.02-H_atom_spin.inp
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