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Thu, 6 Jan 2022 00:22:47 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org ([127.0.1.44]) by gitrepo.freebsd.org (8.16.1/8.16.1) with ESMTP id 2060MlmQ058640; Thu, 6 Jan 2022 00:22:47 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 2060MlXi058639; Thu, 6 Jan 2022 00:22:47 GMT (envelope-from git) Date: Thu, 6 Jan 2022 00:22:47 GMT Message-Id: <202201060022.2060MlXi058639@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: 78f4a2d9e206 - main - science/octopus: Update 10.5 -> 11.3 List-Id: Commits to the main branch of the FreeBSD ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-main List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-main@freebsd.org X-BeenThere: dev-commits-ports-main@freebsd.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: 78f4a2d9e206c6e957b3b26be334014b7a6cd8a7 Auto-Submitted: auto-generated ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1641428568; h=from:from:reply-to:subject:subject:date:date:message-id:message-id: to:to:cc:mime-version:mime-version:content-type:content-type: content-transfer-encoding:content-transfer-encoding; bh=LR93gSkSIy/x0ezt8Lisk4EQbGmqC3mVIaytuR9wKlg=; b=G5Kcg5yR/vf3Iy2E5szdDmRbBBZ9T4DppuKWDLKx162uTXZyKWSAv0GtPg+BNfrXi6SkPX +bIq2pILJtAPCmM7yluCx4Z6EXK2DzlVubD9xMU034lFxgXj2FZxTT7dYcvwCca4J3NGDC yJASVYbJm7TGjrq70YLvuJ5EjeB2htN/5fW0pXZZVUFUEhLsASaN+UX70astBQpW4met6B JvmjtMl2OIM75/Z60Ho7GJNMJnWwcAARYGHjlkaplDG0NebipHhcGMfuLn2M07Q26Vp5Hl 8r/xn+xn2SNXBf05Jz13PIkgsSOFm6oifcCQZi2uF2t3GMdgwJ24Wtn+UjwG8w== ARC-Seal: i=1; s=dkim; d=freebsd.org; t=1641428568; a=rsa-sha256; cv=none; b=UOwdzMh9/uX2IwkNWjIkFWcV7Raa5NaIokKjaEq+SV8gpUG/Hh8hT3wuyaOyCUD5LNMUdb bCjNuxr4NhalJCcXo9mL4CHRuPmuW0tK9caNdPvWoQ1u6Salme7qC58WS/3hzQXTyKkvur H8QWnBPCi11sbmXn6/Lh989XByYmMHRYhz12MkaLs1rBsFXMjkcFDiiV0eboCTFZqf/h7e wx1es4IOOsxdb6UEL/afzqZEl50njuQz704cnZ6zAVImlRxZC9VLj0Psh1yHyuYv/vHZDc 972xGcIY0TnTFvavQm7Ys7UJ36KtmPd0kOKzU+CTfhN6IpLrd7g+1iqDeZkfNQ== ARC-Authentication-Results: i=1; mx1.freebsd.org; none X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=78f4a2d9e206c6e957b3b26be334014b7a6cd8a7 commit 78f4a2d9e206c6e957b3b26be334014b7a6cd8a7 Author: Yuri Victorovich AuthorDate: 2022-01-06 00:22:03 +0000 Commit: Yuri Victorovich CommitDate: 2022-01-06 00:22:45 +0000 science/octopus: Update 10.5 -> 11.3 --- science/octopus/Makefile | 16 +- science/octopus/distinfo | 6 +- science/octopus/files/patch-configure | 10 +- science/octopus/files/patch-src_Makefile.in | 34 ++-- 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 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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 -%%DATADIR%%/testsuite/periodic_systems/07-tb09.03-td.inp -%%DATADIR%%/testsuite/periodic_systems/07-tb09.test +%%DATADIR%%/testsuite/periodic_systems/07-mgga.01-tb09_gs_symm.inp +%%DATADIR%%/testsuite/periodic_systems/07-mgga.02-tb09_gs_nosymm.inp +%%DATADIR%%/testsuite/periodic_systems/07-mgga.03-tb09_td.inp +%%DATADIR%%/testsuite/periodic_systems/07-mgga.04-br89_gs.inp +%%DATADIR%%/testsuite/periodic_systems/07-mgga.test %%DATADIR%%/testsuite/periodic_systems/08-benzene_supercell.01-gs.inp %%DATADIR%%/testsuite/periodic_systems/08-benzene_supercell.test %%DATADIR%%/testsuite/periodic_systems/09-etsf_io.01-gs.inp @@ -1633,7 +1696,16 @@ man/man1/octopus.1.gz %%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.03-susceptibility.inp %%DATADIR%%/testsuite/periodic_systems/21-magnon.test +%%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 +%%DATADIR%%/testsuite/photo_electron/07-flux_1d.02-h1d_ati.inp +%%DATADIR%%/testsuite/photo_electron/07-flux_1d.test +%%DATADIR%%/testsuite/photo_electron/09-flux_3d.01-Na_gs_sph.inp +%%DATADIR%%/testsuite/photo_electron/09-flux_3d.02-Na_td_sph.inp +%%DATADIR%%/testsuite/photo_electron/09-flux_3d.03-Na_gs_cub.inp +%%DATADIR%%/testsuite/photo_electron/09-flux_3d.04-Na_td_cub.inp +%%DATADIR%%/testsuite/photo_electron/09-flux_3d.test +%%DATADIR%%/testsuite/photo_electron/10-spm_1d.h1d_lin.inp +%%DATADIR%%/testsuite/photo_electron/10-spm_1d.test +%%DATADIR%%/testsuite/photo_electron/12-spm_3d.01-Na_gs.inp +%%DATADIR%%/testsuite/photo_electron/12-spm_3d.02-Na_td.inp +%%DATADIR%%/testsuite/photo_electron/12-spm_3d.test +%%DATADIR%%/testsuite/photo_electron/13-arpes_2d.01-gs.inp +%%DATADIR%%/testsuite/photo_electron/13-arpes_2d.02-td.inp +%%DATADIR%%/testsuite/photo_electron/13-arpes_2d.03-restart.inp +%%DATADIR%%/testsuite/photo_electron/13-arpes_2d.04-spectrum.inp +%%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