diff options
Diffstat (limited to 'science')
| -rw-r--r-- | science/octopus/Makefile | 16 | ||||
| -rw-r--r-- | science/octopus/distinfo | 6 | ||||
| -rw-r--r-- | science/octopus/files/patch-configure | 10 | ||||
| -rw-r--r-- | science/octopus/files/patch-src_Makefile.in | 34 | ||||
| -rw-r--r-- | science/octopus/pkg-plist | 265 |
5 files changed, 215 insertions, 116 deletions
diff --git a/science/octopus/Makefile b/science/octopus/Makefile index 08ab6559cba2..67b68df43580 100644 --- a/science/octopus/Makefile +++ b/science/octopus/Makefile @@ -1,6 +1,5 @@ PORTNAME= octopus -DISTVERSION= 10.5 -PORTREVISION= 1 +DISTVERSION= 11.3 CATEGORIES= science MASTER_SITES= https://octopus-code.org/download/${DISTVERSION}/ @@ -16,8 +15,10 @@ LIB_DEPENDS= libarpack.so:math/arpack-ng \ libfontconfig.so:x11-fonts/fontconfig \ libfreetype.so:print/freetype2 \ libgd.so:graphics/gd \ + libgmp.so:math/gmp \ libgsl.so:math/gsl \ liblapack.so:math/lapack \ + libmpfr.so:math/mpfr \ libnlopt.so:math/nlopt \ libpng.so:graphics/png \ libsymspg.so:science/spglib \ @@ -27,15 +28,22 @@ LIB_DEPENDS= libarpack.so:math/arpack-ng \ libxc.so:science/libxc \ libyaml.so:textproc/libyaml -USES= compiler:c++11-lang fortran gmake jpeg localbase:ldflags perl5 python shebangfix +USES= compiler:c++11-lang fortran gmake jpeg libtool localbase:ldflags perl5 python shebangfix +USE_CXXSTD= c++11 +USE_LDCONFIG= yes + SHEBANG_FILES= src/fdep/fortran_dependencies.pl testsuite/performance/create_combinations.py + GNU_CONFIGURE= yes CONFIGURE_SHELL= ${PREFIX}/bin/bash -USE_CXXSTD= c++11 +CONFIGURE_ARGS= --enable-shared --disable-static LDFLAGS+= -lsymspg FCFLAGS+= -I${LOCALBASE}/include -ffree-line-length-none +INSTALL_TARGET= install-strip +TEST_TARGET= check-short # tests fail: https://gitlab.com/octopus-code/octopus/-/issues/536 + OPTIONS_DEFINE= OPENMP OPTIONS_DEFAULT= OPENMP OPENMP_CONFIGURE_ENABLE= openmp diff --git a/science/octopus/distinfo b/science/octopus/distinfo index e9bbd10f0030..26109c9e7d3f 100644 --- a/science/octopus/distinfo +++ b/science/octopus/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1628473189 -SHA256 (octopus-10.5.tar.gz) = deb92e3491b0c6ac5736960d075b44cab466f528b69715ed44968ecfe2953ec4 -SIZE (octopus-10.5.tar.gz) = 51075259 +TIMESTAMP = 1641425551 +SHA256 (octopus-11.3.tar.gz) = 0c98417071b5e38ba6cbdd409adf917837c387a010e321c0a7f94d9bd9478930 +SIZE (octopus-11.3.tar.gz) = 51465860 diff --git a/science/octopus/files/patch-configure b/science/octopus/files/patch-configure index 3ddd1bc003e4..081b8e448590 100644 --- a/science/octopus/files/patch-configure +++ b/science/octopus/files/patch-configure @@ -1,9 +1,9 @@ ---- configure.orig 2019-01-19 22:21:03 UTC +--- configure.orig 2021-11-25 13:43:40 UTC +++ configure -@@ -900,7 +900,7 @@ CPP - FC - FCFLAGS - FCCPP' +@@ -955,7 +955,7 @@ FCFLAGS + FCCPP + LT_SYS_LIBRARY_PATH + CXXCPP' -ac_subdirs_all='external_libs/spglib-1.9.9' +ac_subdirs_all='' diff --git a/science/octopus/files/patch-src_Makefile.in b/science/octopus/files/patch-src_Makefile.in index f0bf04bd7d95..eb87b5585b13 100644 --- a/science/octopus/files/patch-src_Makefile.in +++ b/science/octopus/files/patch-src_Makefile.in @@ -1,14 +1,14 @@ ---- src/Makefile.in.orig 2020-10-13 04:32:13 UTC +--- src/Makefile.in.orig 2021-11-25 13:43:43 UTC +++ src/Makefile.in -@@ -269,7 +269,6 @@ oct_casida_spectrum_OBJECTS = $(am_oct_casida_spectrum +@@ -192,7 +192,6 @@ LTLIBRARIES = $(lib_LTLIBRARIES) 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 \ + @COMPILE_OPENCL_TRUE@am__DEPENDENCIES_2 = $(top_builddir)/external_libs/fortrancl/libfortrancl.la + am__DEPENDENCIES_3 = $(top_builddir)/external_libs/qshep/libqshep.la \ +- $(top_builddir)/external_libs/spglib-1.9.9/src/libsymspg.la \ + $(top_builddir)/external_libs/bpdn/libbpdn.la \ + $(top_builddir)/external_libs/dftd3/libdftd3.la \ $(am__DEPENDENCIES_2) $(am__append_3) $(am__append_5) -@@ -852,7 +851,6 @@ top_srcdir = @top_srcdir@ +@@ -847,7 +846,6 @@ top_srcdir = @top_srcdir@ # we should not have libyaml here if we used an external one... FCFLAGS_MODS = @F90_MODULE_FLAG@$(top_builddir)/external_libs/bpdn \ @F90_MODULE_FLAG@$(top_builddir)/external_libs/dftd3 \ @@ -16,19 +16,19 @@ @FCFLAGS_LIBXC@ @FCFLAGS_PSPIO@ @FCFLAGS_PSOLVER@ \ @FCFLAGS_ISF@ @FCFLAGS_FUTILE@ @FCFLAGS_FFTW@ @FCFLAGS_PFFT@ \ @FCFLAGS_PNFFT@ @FCFLAGS_NETCDF@ @FCFLAGS_ETSF_IO@ \ -@@ -861,7 +859,6 @@ FCFLAGS_MODS = @F90_MODULE_FLAG@$(top_builddir)/extern - $(am__append_2) +@@ -856,7 +854,6 @@ FCFLAGS_MODS = @F90_MODULE_FLAG@$(top_builddir)/extern + @FCFLAGS_DFTBPLUS@ $(am__append_2) AM_CPPFLAGS = -I$(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)"' $(am__append_4) -@@ -881,7 +878,6 @@ core_LIBS = \ + @CFLAGS_CUDA@ @CGAL_CPPFLAGS@ -DSHARE_DIR='"$(pkgdatadir)"' \ +@@ -877,7 +874,6 @@ 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) + external_LIBS = $(top_builddir)/external_libs/qshep/libqshep.la \ +- $(top_builddir)/external_libs/spglib-1.9.9/src/libsymspg.la \ + $(top_builddir)/external_libs/bpdn/libbpdn.la \ + $(top_builddir)/external_libs/dftd3/libdftd3.la \ + $(am__append_1) $(am__append_3) $(am__append_5) diff --git a/science/octopus/pkg-plist b/science/octopus/pkg-plist index c6fb3fafec14..358ec8a993a8 100644 --- a/science/octopus/pkg-plist +++ b/science/octopus/pkg-plist @@ -29,6 +29,12 @@ bin/oct-xyz-anim bin/octopus include/liboct_parser.h include/string_f.h +lib/liboct.so +lib/liboct.so.0 +lib/liboct.so.0.0.0 +lib/liboct_parser.so +lib/liboct_parser.so.0 +lib/liboct_parser.so.0.0.0 man/man1/oct-atomic_occupations.1.gz man/man1/oct-casida_spectrum.1.gz man/man1/oct-center-geom.1.gz @@ -45,10 +51,12 @@ man/man1/octopus.1.gz %%DATADIR%%/doc/vars/Atomic_Orbitals.html %%DATADIR%%/doc/vars/Calculation_Modes.html %%DATADIR%%/doc/vars/ClassicalParticles.html +%%DATADIR%%/doc/vars/DFTBPlusInterface.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/Maxwell.html %%DATADIR%%/doc/vars/MaxwellStates.html %%DATADIR%%/doc/vars/Mesh.html %%DATADIR%%/doc/vars/Output.html @@ -81,8 +89,6 @@ man/man1/octopus.1.gz %%DATADIR%%/gdlib.png %%DATADIR%%/gequad.data %%DATADIR%%/logo -%%DATADIR%%/marching_cubes_edges.data -%%DATADIR%%/marching_cubes_triangles.data %%DATADIR%%/opencl/axpy.cl %%DATADIR%%/opencl/boundaries.cl %%DATADIR%%/opencl/cl_complex.h @@ -94,6 +100,7 @@ man/man1/octopus.1.gz %%DATADIR%%/opencl/curl.cl %%DATADIR%%/opencl/density.cl %%DATADIR%%/opencl/forces.cl +%%DATADIR%%/opencl/ghost.cl %%DATADIR%%/opencl/mesh_batch.cl %%DATADIR%%/opencl/mesh_batch_single.cl %%DATADIR%%/opencl/mesh_to_cube.cl @@ -108,7 +115,6 @@ man/man1/octopus.1.gz %%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 @@ -612,8 +618,8 @@ man/man1/octopus.1.gz %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_standard/Kr.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_standard/Li.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_standard/Mg.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_standard/Mo.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_standard/Mn.upf +%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_standard/Mo.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_standard/N.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_standard/Na.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_standard/Nb.upf @@ -988,39 +994,6 @@ man/man1/octopus.1.gz %%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Y_ONCV_PBE-1.0.upf %%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Zn_ONCV_PBE-1.0.upf %%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Zr_ONCV_PBE-1.0.upf -%%DATADIR%%/quadrature/README -%%DATADIR%%/quadrature/lebedev_003.txt -%%DATADIR%%/quadrature/lebedev_005.txt -%%DATADIR%%/quadrature/lebedev_007.txt -%%DATADIR%%/quadrature/lebedev_009.txt -%%DATADIR%%/quadrature/lebedev_011.txt -%%DATADIR%%/quadrature/lebedev_013.txt -%%DATADIR%%/quadrature/lebedev_015.txt -%%DATADIR%%/quadrature/lebedev_017.txt -%%DATADIR%%/quadrature/lebedev_019.txt -%%DATADIR%%/quadrature/lebedev_021.txt -%%DATADIR%%/quadrature/lebedev_023.txt -%%DATADIR%%/quadrature/lebedev_025.txt -%%DATADIR%%/quadrature/lebedev_027.txt -%%DATADIR%%/quadrature/lebedev_029.txt -%%DATADIR%%/quadrature/lebedev_031.txt -%%DATADIR%%/quadrature/lebedev_035.txt -%%DATADIR%%/quadrature/lebedev_041.txt -%%DATADIR%%/quadrature/lebedev_047.txt -%%DATADIR%%/quadrature/lebedev_053.txt -%%DATADIR%%/quadrature/lebedev_059.txt -%%DATADIR%%/quadrature/lebedev_065.txt -%%DATADIR%%/quadrature/lebedev_071.txt -%%DATADIR%%/quadrature/lebedev_077.txt -%%DATADIR%%/quadrature/lebedev_083.txt -%%DATADIR%%/quadrature/lebedev_089.txt -%%DATADIR%%/quadrature/lebedev_095.txt -%%DATADIR%%/quadrature/lebedev_101.txt -%%DATADIR%%/quadrature/lebedev_107.txt -%%DATADIR%%/quadrature/lebedev_113.txt -%%DATADIR%%/quadrature/lebedev_119.txt -%%DATADIR%%/quadrature/lebedev_125.txt -%%DATADIR%%/quadrature/lebedev_131.txt %%DATADIR%%/recipes/da/octopus_gallega.txt %%DATADIR%%/recipes/da/sugo_zucchini.txt %%DATADIR%%/recipes/de/oktopus_gallega.txt @@ -1046,6 +1019,9 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/components/04-hartree_3d_cg.test %%DATADIR%%/testsuite/components/05-hartree_3d_fft.01-fft.inp %%DATADIR%%/testsuite/components/05-hartree_3d_fft.02-fft_corrected.inp +%%DATADIR%%/testsuite/components/05-hartree_3d_fft.03-3d_1d_periodic.inp +%%DATADIR%%/testsuite/components/05-hartree_3d_fft.04-3d_3d_periodic.inp +%%DATADIR%%/testsuite/components/05-hartree_3d_fft.05-3d_2d_periodic.inp %%DATADIR%%/testsuite/components/05-hartree_3d_fft.test %%DATADIR%%/testsuite/components/06-hartree_3d_isf.01-isf.inp %%DATADIR%%/testsuite/components/06-hartree_3d_isf.test @@ -1062,6 +1038,9 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/components/08-gs.test %%DATADIR%%/testsuite/components/10-hartree_pfft.01-fft.inp %%DATADIR%%/testsuite/components/10-hartree_pfft.02-fft_corrected.inp +%%DATADIR%%/testsuite/components/10-hartree_pfft.03-3d_1d_periodic.inp +%%DATADIR%%/testsuite/components/10-hartree_pfft.04-3d_3d_periodic.inp +%%DATADIR%%/testsuite/components/10-hartree_pfft.05-3d_2d_periodic.inp %%DATADIR%%/testsuite/components/10-hartree_pfft.test %%DATADIR%%/testsuite/components/11-hartree_cl.01-fft.inp %%DATADIR%%/testsuite/components/11-hartree_cl.test @@ -1085,7 +1064,14 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/components/18-interpolation.test %%DATADIR%%/testsuite/components/19-hgh_soc.01-3d.inp %%DATADIR%%/testsuite/components/19-hgh_soc.test -%%DATADIR%%/testsuite/components/20-dft_u.01-NiO.inp +%%DATADIR%%/testsuite/components/20-dft_u.01-real_mesh.inp +%%DATADIR%%/testsuite/components/20-dft_u.02-real_submesh.inp +%%DATADIR%%/testsuite/components/20-dft_u.03-complex_mesh.inp +%%DATADIR%%/testsuite/components/20-dft_u.04-complex_submesh.inp +%%DATADIR%%/testsuite/components/20-dft_u.05-real_mesh_unpacked.inp +%%DATADIR%%/testsuite/components/20-dft_u.06-real_submesh_unpacked.inp +%%DATADIR%%/testsuite/components/20-dft_u.07-complex_mesh_unpacked.inp +%%DATADIR%%/testsuite/components/20-dft_u.08-complex_submesh_unpacked.inp %%DATADIR%%/testsuite/components/20-dft_u.test %%DATADIR%%/testsuite/components/21-hamiltonian_apply.01-Si.inp %%DATADIR%%/testsuite/components/21-hamiltonian_apply.test @@ -1103,6 +1089,19 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/components/26-batch_ops.test %%DATADIR%%/testsuite/components/27-clock.01.inp %%DATADIR%%/testsuite/components/27-clock.test +%%DATADIR%%/testsuite/components/28-cgal.01.inp +%%DATADIR%%/testsuite/components/28-cgal.02-X.off +%%DATADIR%%/testsuite/components/28-cgal.test +%%DATADIR%%/testsuite/components/29-linear_solver.01-real.inp +%%DATADIR%%/testsuite/components/29-linear_solver.test +%%DATADIR%%/testsuite/components/30-eigensolver.01.inp +%%DATADIR%%/testsuite/components/30-eigensolver.test +%%DATADIR%%/testsuite/components/31-grid_interpolation.01.inp +%%DATADIR%%/testsuite/components/31-grid_interpolation.test +%%DATADIR%%/testsuite/errors/01-run_mode.01-one_shot.inp +%%DATADIR%%/testsuite/errors/01-run_mode.test +%%DATADIR%%/testsuite/errors/02-scf_errors.01-rdmft.inp +%%DATADIR%%/testsuite/errors/02-scf_errors.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 @@ -1135,16 +1134,12 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/finite_systems_2d/05-spin_precession.01-ground_state.inp %%DATADIR%%/testsuite/finite_systems_2d/05-spin_precession.02-time_propagation.inp %%DATADIR%%/testsuite/finite_systems_2d/05-spin_precession.test -%%DATADIR%%/testsuite/finite_systems_2d/07-modelmb.01-gs.inp -%%DATADIR%%/testsuite/finite_systems_2d/07-modelmb.02-td.inp -%%DATADIR%%/testsuite/finite_systems_2d/07-modelmb.test %%DATADIR%%/testsuite/finite_systems_2d/08-gdlib.01-gs.inp %%DATADIR%%/testsuite/finite_systems_2d/08-gdlib.test %%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.03-static_field.inp +%%DATADIR%%/testsuite/finite_systems_3d/01-carbon_atom.04-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 @@ -1157,9 +1152,10 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/finite_systems_3d/03-magnetic.test %%DATADIR%%/testsuite/finite_systems_3d/04-jellium.01-ground_state.inp %%DATADIR%%/testsuite/finite_systems_3d/04-jellium.test -%%DATADIR%%/testsuite/finite_systems_3d/05-output.01-gs.inp -%%DATADIR%%/testsuite/finite_systems_3d/05-output.02-convert.inp -%%DATADIR%%/testsuite/finite_systems_3d/05-output.03-convert-op.inp +%%DATADIR%%/testsuite/finite_systems_3d/05-output.01-gs-set1.inp +%%DATADIR%%/testsuite/finite_systems_3d/05-output.02-gs.inp +%%DATADIR%%/testsuite/finite_systems_3d/05-output.03-convert.inp +%%DATADIR%%/testsuite/finite_systems_3d/05-output.04-convert-op.inp %%DATADIR%%/testsuite/finite_systems_3d/05-output.test %%DATADIR%%/testsuite/finite_systems_3d/06-restart.01-gs_mixrho.inp %%DATADIR%%/testsuite/finite_systems_3d/06-restart.02-restart_gs_mixrho.inp @@ -1180,7 +1176,6 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/finite_systems_3d/08-spin_orbit_coupling_full.test %%DATADIR%%/testsuite/finite_systems_3d/09-spinors.01-ground_state.inp %%DATADIR%%/testsuite/finite_systems_3d/09-spinors.02-rmmdiis.inp -%%DATADIR%%/testsuite/finite_systems_3d/09-spinors.03-rmmdiis_extra_states.inp %%DATADIR%%/testsuite/finite_systems_3d/09-spinors.test %%DATADIR%%/testsuite/finite_systems_3d/10-fullerene.01-gs.inp %%DATADIR%%/testsuite/finite_systems_3d/10-fullerene.geometry.xyz @@ -1206,22 +1201,18 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/finite_systems_3d/17-scfinlcao_alt.test %%DATADIR%%/testsuite/finite_systems_3d/18-preconditioner_poisson.01-poisson.inp %%DATADIR%%/testsuite/finite_systems_3d/18-preconditioner_poisson.test -%%DATADIR%%/testsuite/finite_systems_3d/20-eigensolver.01-lobpcg.inp -%%DATADIR%%/testsuite/finite_systems_3d/20-eigensolver.02-cg.inp -%%DATADIR%%/testsuite/finite_systems_3d/20-eigensolver.03-cg_new.inp -%%DATADIR%%/testsuite/finite_systems_3d/20-eigensolver.04-plan.inp -%%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.01-cg.inp +%%DATADIR%%/testsuite/finite_systems_3d/20-eigensolver.02-cg_new.inp +%%DATADIR%%/testsuite/finite_systems_3d/20-eigensolver.03-plan.inp +%%DATADIR%%/testsuite/finite_systems_3d/20-eigensolver.04-evolution.inp +%%DATADIR%%/testsuite/finite_systems_3d/20-eigensolver.05-rmmdiis.inp +%%DATADIR%%/testsuite/finite_systems_3d/20-eigensolver.06-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 -%%DATADIR%%/testsuite/finite_systems_3d/21-lobpcg.test %%DATADIR%%/testsuite/finite_systems_3d/22-preconditioner.01-none.inp %%DATADIR%%/testsuite/finite_systems_3d/22-preconditioner.02-filter.inp %%DATADIR%%/testsuite/finite_systems_3d/22-preconditioner.03-jacobi.inp -%%DATADIR%%/testsuite/finite_systems_3d/22-preconditioner.05-multigrid.inp +%%DATADIR%%/testsuite/finite_systems_3d/22-preconditioner.04-multigrid.inp +%%DATADIR%%/testsuite/finite_systems_3d/22-preconditioner.05-multigrid_rmmdiis.inp %%DATADIR%%/testsuite/finite_systems_3d/22-preconditioner.test %%DATADIR%%/testsuite/finite_systems_3d/23-go-na2.01-steep.inp %%DATADIR%%/testsuite/finite_systems_3d/23-go-na2.02-simplex.inp @@ -1231,10 +1222,6 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/finite_systems_3d/23-go-na2.test %%DATADIR%%/testsuite/finite_systems_3d/24-o2-spin.01-gs.inp %%DATADIR%%/testsuite/finite_systems_3d/24-o2-spin.test -%%DATADIR%%/testsuite/finite_systems_3d/25-multiresolution.01-Hatom.inp -%%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-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 @@ -1242,6 +1229,7 @@ man/man1/octopus.1.gz %%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 +%%DATADIR%%/testsuite/finite_systems_3d/30-local_multipoles.03-multipoles_restart.inp %%DATADIR%%/testsuite/finite_systems_3d/30-local_multipoles.test %%DATADIR%%/testsuite/finite_systems_3d/31-acetylene_b3lyp.01-gs.inp %%DATADIR%%/testsuite/finite_systems_3d/31-acetylene_b3lyp.test @@ -1261,14 +1249,17 @@ man/man1/octopus.1.gz %%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/finite_systems_3d/36-kli_x.01-gs.inp +%%DATADIR%%/testsuite/finite_systems_3d/36-kli_x.02-gs_spinors.inp 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%%DATADIR%%/testsuite/linear_response/02-h2o_pol_lr.01_h2o_gs.inp %%DATADIR%%/testsuite/linear_response/02-h2o_pol_lr.02_h2o_dyn_pol.inp @@ -1446,7 +1443,7 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/linear_response/03-vdw_sternheimer.test %%DATADIR%%/testsuite/linear_response/04-vib_modes.01-ground_state.inp %%DATADIR%%/testsuite/linear_response/04-vib_modes.02-vib_modes.inp -%%DATADIR%%/testsuite/linear_response/04-vib_modes.022-vib_modes_restart.inp +%%DATADIR%%/testsuite/linear_response/04-vib_modes.03-vib_modes_restart.inp %%DATADIR%%/testsuite/linear_response/04-vib_modes.test %%DATADIR%%/testsuite/linear_response/05-polarizability.01-gs.inp %%DATADIR%%/testsuite/linear_response/05-polarizability.02-sternheimer.inp @@ -1455,29 +1452,94 @@ 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 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%%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/multisystem/H-H.skf +%%DATADIR%%/testsuite/multisystem/H-O.skf +%%DATADIR%%/testsuite/multisystem/O-H.skf +%%DATADIR%%/testsuite/multisystem/O-O.skf %%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 @@ -1578,10 +1640,11 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/periodic_systems/06-h2o_pol_lr.04_emresp_mo.inp %%DATADIR%%/testsuite/periodic_systems/06-h2o_pol_lr.05_emresp_susc.inp %%DATADIR%%/testsuite/periodic_systems/06-h2o_pol_lr.test -%%DATADIR%%/testsuite/periodic_systems/07-tb09.01-gs_symm.inp -%%DATADIR%%/testsuite/periodic_systems/07-tb09.02-gs_nosymm.inp 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+%%DATADIR%%/testsuite/periodic_systems/22-berry.01-cubic_Si_gs.inp +%%DATADIR%%/testsuite/periodic_systems/22-berry.02-cubic_Si.inp +%%DATADIR%%/testsuite/periodic_systems/22-berry.test +%%DATADIR%%/testsuite/periodic_systems/23-hybrids.01-ace.inp +%%DATADIR%%/testsuite/periodic_systems/23-hybrids.02-ace_accel.inp +%%DATADIR%%/testsuite/periodic_systems/23-hybrids.03-Si_pbe0.inp +%%DATADIR%%/testsuite/periodic_systems/23-hybrids.04-parstates.inp +%%DATADIR%%/testsuite/periodic_systems/23-hybrids.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 @@ -1652,6 +1724,24 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/photo_electron/06-2D.01-Na_gs.inp %%DATADIR%%/testsuite/photo_electron/06-2D.02-Na_few_cy.inp %%DATADIR%%/testsuite/photo_electron/06-2D.test +%%DATADIR%%/testsuite/photo_electron/07-flux_1d.01-h1d_lin.inp 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+%%DATADIR%%/testsuite/photo_electron/13-arpes_2d.test %%DATADIR%%/testsuite/pseudopotentials/01-sg15-h.01-gs.inp %%DATADIR%%/testsuite/pseudopotentials/01-sg15-h.test %%DATADIR%%/testsuite/pseudopotentials/02-cu2_hgh.01_gs.inp @@ -1735,6 +1825,7 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/real_time/08-laser.02-length_gauge.inp %%DATADIR%%/testsuite/real_time/08-laser.03-velocity_gauge.inp %%DATADIR%%/testsuite/real_time/08-laser.04-velocity_gauge_cheby.inp +%%DATADIR%%/testsuite/real_time/08-laser.05-forces.inp %%DATADIR%%/testsuite/real_time/08-laser.test %%DATADIR%%/testsuite/real_time/09-angular_momentum.01-gs.inp %%DATADIR%%/testsuite/real_time/09-angular_momentum.02-td_gipaw.inp |