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ESMTPS id 4SPS7H1Vv2zCCW; Mon, 6 Nov 2023 23:22:35 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org ([127.0.1.44]) by gitrepo.freebsd.org (8.17.1/8.17.1) with ESMTP id 3A6NMZ8k028140; Mon, 6 Nov 2023 23:22:35 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.17.1/8.17.1/Submit) id 3A6NMZ7J028137; Mon, 6 Nov 2023 23:22:35 GMT (envelope-from git) Date: Mon, 6 Nov 2023 23:22:35 GMT Message-Id: <202311062322.3A6NMZ7J028137@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: ffa8992157df - main - science/octopus: update 11.4 =?utf-8?Q?=E2=86=92?= 13.0 List-Id: Commit messages for all branches of the ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-all List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-all@freebsd.org X-BeenThere: dev-commits-ports-all@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: ffa8992157df1abee61aa925d8e109dc89070dcc Auto-Submitted: auto-generated The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=ffa8992157df1abee61aa925d8e109dc89070dcc commit ffa8992157df1abee61aa925d8e109dc89070dcc Author: Yuri Victorovich AuthorDate: 2023-11-06 23:22:09 +0000 Commit: Yuri Victorovich CommitDate: 2023-11-06 23:22:33 +0000 science/octopus: update 11.4 → 13.0 --- science/octopus/Makefile | 8 +- science/octopus/distinfo | 6 +- .../octopus/files/patch-src_basic_varinfo__low.c | 8 +- science/octopus/pkg-plist | 515 +++++++++------------ 4 files changed, 222 insertions(+), 315 deletions(-) diff --git a/science/octopus/Makefile b/science/octopus/Makefile index 1440b846b8b8..d6436feaf542 100644 --- a/science/octopus/Makefile +++ b/science/octopus/Makefile @@ -1,12 +1,11 @@ PORTNAME= octopus -DISTVERSION= 11.4 -PORTREVISION= 5 +DISTVERSION= 13.0 CATEGORIES= science # chemistry MASTER_SITES= https://octopus-code.org/download/${DISTVERSION}/ MAINTAINER= yuri@FreeBSD.org COMMENT= Scientific program aimed at the ab initio virtual experimentation -WWW= https://octopus-code.org/wiki/Main_Page +WWW= https://octopus-code.org/new-site/main/ LICENSE= GPLv2 @@ -35,7 +34,6 @@ LIB_DEPENDS= libarpack.so:math/arpack-ng \ USES= compiler:c++14-lang fortran gmake jpeg libtool localbase:ldflags perl5 python shebangfix USE_CXXSTD= c++14 USE_LDCONFIG= yes -USE_GCC= 11 # pending resolution of https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=266196 (see also https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=266196) SHEBANG_FILES= src/fdep/fortran_dependencies.pl testsuite/performance/create_combinations.py @@ -47,7 +45,7 @@ LDFLAGS+= -lsymspg FCFLAGS+= -I${LOCALBASE}/include -ffree-line-length-none INSTALL_TARGET= install-strip -TEST_TARGET= check-short # some tests fail, see https://gitlab.com/octopus-code/octopus/-/issues/558 +TEST_TARGET= check-short # some tests fail, see https://gitlab.com/octopus-code/octopus/-/issues/805 OPTIONS_DEFINE= OPENMP OPTIONS_DEFAULT= OPENMP diff --git a/science/octopus/distinfo b/science/octopus/distinfo index f03711b03cd7..03f3dafe0b59 100644 --- a/science/octopus/distinfo +++ b/science/octopus/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1653983494 -SHA256 (octopus-11.4.tar.gz) = 73bb872bff8165ddd8efc5b891f767cb3fe575b5a4b518416c834450a4492da7 -SIZE (octopus-11.4.tar.gz) = 51465556 +TIMESTAMP = 1699299691 +SHA256 (octopus-13.0.tar.gz) = b4d0fd496c31a9c4aa4677360e631765049373131e61f396b00048235057aeb1 +SIZE (octopus-13.0.tar.gz) = 43659771 diff --git a/science/octopus/files/patch-src_basic_varinfo__low.c b/science/octopus/files/patch-src_basic_varinfo__low.c index 0e069e169f65..d8a1b8efa6e5 100644 --- a/science/octopus/files/patch-src_basic_varinfo__low.c +++ b/science/octopus/files/patch-src_basic_varinfo__low.c @@ -1,9 +1,11 @@ ---- src/basic/varinfo_low.c.orig 2020-04-04 23:41:39 UTC +- workaround for https://gitlab.com/octopus-code/octopus/-/issues/804 + +--- src/basic/varinfo_low.c.orig 2023-11-06 19:46:44 UTC +++ src/basic/varinfo_low.c @@ -26,6 +26,7 @@ + #include + #include #include - #include - #include +#include #include "string_f.h" /* fortran <-> c string compatibility issues */ diff --git a/science/octopus/pkg-plist b/science/octopus/pkg-plist index 358ec8a993a8..43c307c37569 100644 --- a/science/octopus/pkg-plist +++ b/science/octopus/pkg-plist @@ -21,6 +21,7 @@ bin/oct-run_periodic_table bin/oct-run_regression_test.pl bin/oct-run_testsuite.sh bin/oct-spin_susceptibility +bin/oct-tdtdm bin/oct-unfold bin/oct-vdW_c6 bin/oct-vibrational_spectrum @@ -93,13 +94,16 @@ man/man1/octopus.1.gz %%DATADIR%%/opencl/boundaries.cl %%DATADIR%%/opencl/cl_complex.h %%DATADIR%%/opencl/cl_global.h +%%DATADIR%%/opencl/cl_reduce.h %%DATADIR%%/opencl/cl_rtype.h %%DATADIR%%/opencl/convert.cl %%DATADIR%%/opencl/copy.cl %%DATADIR%%/opencl/cuda_compat.h %%DATADIR%%/opencl/curl.cl %%DATADIR%%/opencl/density.cl +%%DATADIR%%/opencl/dftu_projector.cl %%DATADIR%%/opencl/forces.cl +%%DATADIR%%/opencl/get_points.cl %%DATADIR%%/opencl/ghost.cl %%DATADIR%%/opencl/mesh_batch.cl %%DATADIR%%/opencl/mesh_batch_single.cl @@ -110,11 +114,14 @@ man/man1/octopus.1.gz %%DATADIR%%/opencl/pack.cl %%DATADIR%%/opencl/phase.cl %%DATADIR%%/opencl/phase_spiral.cl +%%DATADIR%%/opencl/pml.cl %%DATADIR%%/opencl/points.cl %%DATADIR%%/opencl/projector.cl +%%DATADIR%%/opencl/projector_commutator.cl %%DATADIR%%/opencl/rotate.cl %%DATADIR%%/opencl/set_one.cl %%DATADIR%%/opencl/set_zero.cl +%%DATADIR%%/opencl/split.cl %%DATADIR%%/opencl/trsm.cl %%DATADIR%%/opencl/uvw_to_xyz.cl %%DATADIR%%/opencl/vpsi.cl @@ -251,7 +258,6 @@ man/man1/octopus.1.gz %%DATADIR%%/pseudopotentials/HGH/lda_sc/Zn_sc.hgh %%DATADIR%%/pseudopotentials/HGH/lda_sc/Zr_sc.hgh %%DATADIR%%/pseudopotentials/PSF/C.psf -%%DATADIR%%/pseudopotentials/PSF/C.psf.spacing %%DATADIR%%/pseudopotentials/PSF/Cd.psf %%DATADIR%%/pseudopotentials/PSF/D.psf %%DATADIR%%/pseudopotentials/PSF/H.psf @@ -259,11 +265,8 @@ man/man1/octopus.1.gz %%DATADIR%%/pseudopotentials/PSF/N.psf %%DATADIR%%/pseudopotentials/PSF/Na.psf %%DATADIR%%/pseudopotentials/PSF/O.psf -%%DATADIR%%/pseudopotentials/PSF/O.psf.spacing %%DATADIR%%/pseudopotentials/PSF/S.psf -%%DATADIR%%/pseudopotentials/PSF/S.psf.spacing %%DATADIR%%/pseudopotentials/PSF/Se.psf -%%DATADIR%%/pseudopotentials/PSF/Se.psf.spacing %%DATADIR%%/pseudopotentials/PSF/Si.psf %%DATADIR%%/pseudopotentials/PSF/T.psf %%DATADIR%%/pseudopotentials/PSF/Ti.psf @@ -362,80 +365,6 @@ man/man1/octopus.1.gz %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Y.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Zn.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/Zr.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Ag.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Al.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Ar.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/As.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Au.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/B.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Ba.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Be.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Bi.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Br.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/C.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Ca.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Cd.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Cl.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Co.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Cr.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Cs.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Cu.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/D.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/F.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Fe.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Ga.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Ge.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/H.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/He.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Hf.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Hg.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/I.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/In.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Ir.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/K.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Kr.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/La.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Li.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Lu.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Mg.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Mn.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Mo.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/N.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Na.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Nb.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Ne.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Ni.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/O.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Os.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/P.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Pb.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Pd.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Po.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Pt.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Rb.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Re.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Rh.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Rn.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Ru.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/S.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Sb.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Sc.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Se.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Si.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Sn.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Sr.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/T.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Ta.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Tc.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Te.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Ti.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Tl.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/V.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/W.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Xe.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Y.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Zn.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/Zr.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_standard/Ag.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_standard/Al.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_standard/Ar.upf @@ -510,80 +439,6 @@ man/man1/octopus.1.gz %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_standard/Y.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_standard/Zn.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_standard/Zr.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Ag.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Al.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Ar.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/As.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Au.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/B.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Ba.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Be.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Bi.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Br.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/C.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Ca.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Cd.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Cl.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Co.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Cr.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Cs.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Cu.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/D.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/F.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Fe.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Ga.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Ge.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/H.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/He.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Hf.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Hg.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/I.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/In.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Ir.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/K.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Kr.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/La.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Li.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Lu.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Mg.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Mn.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Mo.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/N.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Na.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Nb.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Ne.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Ni.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/O.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Os.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/P.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Pb.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Pd.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Po.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Pt.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Rb.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Re.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Rh.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Rn.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Ru.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/S.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Sb.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Sc.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Se.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Si.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Sn.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Sr.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/T.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Ta.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Tc.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Te.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Ti.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Tl.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/V.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/W.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Xe.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Y.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Zn.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/Zr.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_standard/Ag.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_standard/Al.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_standard/Ar.upf @@ -656,78 +511,6 @@ man/man1/octopus.1.gz %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_standard/Y.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_standard/Zn.upf %%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_standard/Zr.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Ag.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Al.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Ar.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/As.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Au.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/B.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Ba.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Be.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Bi.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Br.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/C.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Ca.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Cd.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Cl.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Co.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Cr.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Cs.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Cu.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/D.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/F.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Fe.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Ga.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Ge.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/H.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/He.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Hf.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Hg.upf 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-%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Ni.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/O.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Os.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/P.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Pb.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Pd.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Po.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Pt.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Rb.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Re.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Rh.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Rn.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Ru.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/S.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Sb.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Sc.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Se.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Si.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Sn.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Sr.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/T.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Ta.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Tc.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Te.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Ti.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Tl.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/V.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/W.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Xe.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Y.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Zn.upf -%%DATADIR%%/pseudopotentials/pseudo-dojo.org/nc-sr-04_pw_stringent/Zr.upf %%DATADIR%%/pseudopotentials/quantum-simulation.org/hscv/lda/Ac_HSCV_LDA-1.0.xml %%DATADIR%%/pseudopotentials/quantum-simulation.org/hscv/lda/Ag_HSCV_LDA-1.0.xml %%DATADIR%%/pseudopotentials/quantum-simulation.org/hscv/lda/Al_HSCV_LDA-1.0.xml @@ -918,82 +701,77 @@ man/man1/octopus.1.gz %%DATADIR%%/pseudopotentials/quantum-simulation.org/hscv/pbe/Yb_HSCV_PBE-1.0.xml %%DATADIR%%/pseudopotentials/quantum-simulation.org/hscv/pbe/Zn_HSCV_PBE-1.0.xml %%DATADIR%%/pseudopotentials/quantum-simulation.org/hscv/pbe/Zr_HSCV_PBE-1.1.xml -%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Ag_ONCV_PBE-1.0.upf -%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Al_ONCV_PBE-1.0.upf -%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Ar_ONCV_PBE-1.1.upf -%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/As_ONCV_PBE-1.1.upf -%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Au_ONCV_PBE-1.0.upf -%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/B_ONCV_PBE-1.0.upf -%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Ba_ONCV_PBE-1.0.upf -%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Be_ONCV_PBE-1.0.upf -%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Bi_ONCV_PBE-1.0.upf -%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Br_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Ag_ONCV_PBE-1.2.upf +%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Al_ONCV_PBE-1.2.upf +%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Ar_ONCV_PBE-1.2.upf +%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/As_ONCV_PBE-1.2.upf +%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Au_ONCV_PBE-1.2.upf +%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/B_ONCV_PBE-1.2.upf +%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Ba_ONCV_PBE-1.2.upf +%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Be_ONCV_PBE-1.2.upf +%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Bi_ONCV_PBE-1.2.upf +%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Br_ONCV_PBE-1.2.upf %%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/COPYING -%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/C_ONCV_PBE-1.0.upf -%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/C_ONCV_PBE-1.0.upf.spacing -%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Ca_ONCV_PBE-1.0.upf 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+%%DATADIR%%/pseudopotentials/quantum-simulation.org/sg15/Zr_ONCV_PBE-1.2.upf %%DATADIR%%/recipes/da/octopus_gallega.txt %%DATADIR%%/recipes/da/sugo_zucchini.txt %%DATADIR%%/recipes/de/oktopus_gallega.txt @@ -1041,6 +819,7 @@ man/man1/octopus.1.gz %%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.06-fft-parstates.inp %%DATADIR%%/testsuite/components/10-hartree_pfft.test %%DATADIR%%/testsuite/components/11-hartree_cl.01-fft.inp %%DATADIR%%/testsuite/components/11-hartree_cl.test @@ -1098,6 +877,28 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/components/30-eigensolver.test %%DATADIR%%/testsuite/components/31-grid_interpolation.01.inp %%DATADIR%%/testsuite/components/31-grid_interpolation.test +%%DATADIR%%/testsuite/components/32-hash-tables.01-iihash.inp +%%DATADIR%%/testsuite/components/32-hash-tables.02-sihash.inp +%%DATADIR%%/testsuite/components/32-hash-tables.03-sphash.inp +%%DATADIR%%/testsuite/components/32-hash-tables.test +%%DATADIR%%/testsuite/components/33-mpiwrappers.01-wrappers.inp +%%DATADIR%%/testsuite/components/33-mpiwrappers.test +%%DATADIR%%/testsuite/components/34-regridding.01-samespacing-mixed.inp +%%DATADIR%%/testsuite/components/34-regridding.02-samespacing-parstates.inp +%%DATADIR%%/testsuite/components/34-regridding.03-samespacing-pardomains.inp +%%DATADIR%%/testsuite/components/34-regridding.04-spacing-ratio3-mixed.inp +%%DATADIR%%/testsuite/components/34-regridding.05-spacing-ratio3-parstates.inp +%%DATADIR%%/testsuite/components/34-regridding.06-spacing-ratio3-pardomains.inp +%%DATADIR%%/testsuite/components/34-regridding.test +%%DATADIR%%/testsuite/components/35-helmholtz_decom.01-large_box_no_surf_corr.inp +%%DATADIR%%/testsuite/components/35-helmholtz_decom.02-parallelepiped_small_box_with_surf_corr.inp +%%DATADIR%%/testsuite/components/35-helmholtz_decom.03-sphere_small_box_with_surf_corr.inp +%%DATADIR%%/testsuite/components/35-helmholtz_decom.04-cylinder_small_box_with_surf_corr.inp +%%DATADIR%%/testsuite/components/35-helmholtz_decom.test +%%DATADIR%%/testsuite/components/36-maxwell_vector_potential.inp +%%DATADIR%%/testsuite/components/36-maxwell_vector_potential.test +%%DATADIR%%/testsuite/components/37-current-density.inp +%%DATADIR%%/testsuite/components/37-current-density.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 @@ -1105,6 +906,7 @@ man/man1/octopus.1.gz %%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 +%%DATADIR%%/testsuite/finite_systems_1d/01-hydrogen.04-absorbing_boundaries.inp %%DATADIR%%/testsuite/finite_systems_1d/01-hydrogen.test %%DATADIR%%/testsuite/finite_systems_1d/02-neon_mpi.01-ground_state-IP_par_domains.inp %%DATADIR%%/testsuite/finite_systems_1d/02-neon_mpi.02-ground_state-kli_par_domains.inp @@ -1134,8 +936,14 @@ 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/08-gdlib.01-gs.inp -%%DATADIR%%/testsuite/finite_systems_2d/08-gdlib.test +%%DATADIR%%/testsuite/finite_systems_2d/06-gdlib.01-gs.inp +%%DATADIR%%/testsuite/finite_systems_2d/06-gdlib.test +%%DATADIR%%/testsuite/finite_systems_2d/07-user_def_box.01-gs.inp +%%DATADIR%%/testsuite/finite_systems_2d/07-user_def_box.test +%%DATADIR%%/testsuite/finite_systems_2d/08-constrain.01-gs.inp +%%DATADIR%%/testsuite/finite_systems_2d/08-constrain.02-gs_dir.inp +%%DATADIR%%/testsuite/finite_systems_2d/08-constrain.03-polarized.inp +%%DATADIR%%/testsuite/finite_systems_2d/08-constrain.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-static_field.inp @@ -1252,6 +1060,22 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/finite_systems_3d/36-kli_x.01-gs.inp %%DATADIR%%/testsuite/finite_systems_3d/36-kli_x.02-gs_spinors.inp %%DATADIR%%/testsuite/finite_systems_3d/36-kli_x.test +%%DATADIR%%/testsuite/finite_systems_3d/37-sternheimer_polarized.01-gs.inp +%%DATADIR%%/testsuite/finite_systems_3d/37-sternheimer_polarized.02-em_resp.inp +%%DATADIR%%/testsuite/finite_systems_3d/37-sternheimer_polarized.test +%%DATADIR%%/testsuite/finite_systems_3d/38-carbon_atom_cgal_box.01-gs.inp +%%DATADIR%%/testsuite/finite_systems_3d/38-carbon_atom_cgal_box.01-gs.sphere.off +%%DATADIR%%/testsuite/finite_systems_3d/38-carbon_atom_cgal_box.test +%%DATADIR%%/testsuite/finite_systems_3d/39-adsic.01-unpolarized.inp +%%DATADIR%%/testsuite/finite_systems_3d/39-adsic.02-polarized.inp +%%DATADIR%%/testsuite/finite_systems_3d/39-adsic.test +%%DATADIR%%/testsuite/finite_systems_3d/40-evo.01-par_domains.inp +%%DATADIR%%/testsuite/finite_systems_3d/40-evo.02-par_states.inp +%%DATADIR%%/testsuite/finite_systems_3d/40-evo.test +%%DATADIR%%/testsuite/finite_systems_3d/41-gpu-bug.01-C.inp +%%DATADIR%%/testsuite/finite_systems_3d/41-gpu-bug.test +%%DATADIR%%/testsuite/finite_systems_3d/42-full_potential_anc.01-gs.inp +%%DATADIR%%/testsuite/finite_systems_3d/42-full_potential_anc.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 @@ -1415,13 +1239,17 @@ man/man1/octopus.1.gz %%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.03-intersite.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.02-silicon.inp %%DATADIR%%/testsuite/lda_u/10-intersite.test %%DATADIR%%/testsuite/lda_u/11-full_delta.01-gs.inp %%DATADIR%%/testsuite/lda_u/11-full_delta.test +%%DATADIR%%/testsuite/lda_u/12-intersite_spinors.01-Na2_gs.inp +%%DATADIR%%/testsuite/lda_u/12-intersite_spinors.02-Na2_td.inp +%%DATADIR%%/testsuite/lda_u/12-intersite_spinors.test %%DATADIR%%/testsuite/linear_response/01-casida.01-gs.inp %%DATADIR%%/testsuite/linear_response/01-casida.02-vib_modes.inp %%DATADIR%%/testsuite/linear_response/01-casida.03-unocc.inp @@ -1483,6 +1311,34 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/maxwell/07-mode-resolved-maxwell-ks-propagation.01-1D-Helium-ground-state.inp %%DATADIR%%/testsuite/maxwell/07-mode-resolved-maxwell-ks-propagation.02-kick-of-the-electronic-subsystem.inp %%DATADIR%%/testsuite/maxwell/07-mode-resolved-maxwell-ks-propagation.test +%%DATADIR%%/testsuite/maxwell/08-restart-maxwell.01-free-propagation_fromscratch.inp +%%DATADIR%%/testsuite/maxwell/08-restart-maxwell.01-free-propagation_restarted.inp +%%DATADIR%%/testsuite/maxwell/08-restart-maxwell.02-external-current-pml_fromscratch.inp +%%DATADIR%%/testsuite/maxwell/08-restart-maxwell.02-external-current-pml_restarted.inp +%%DATADIR%%/testsuite/maxwell/08-restart-maxwell.03-linear-medium-cube.off +%%DATADIR%%/testsuite/maxwell/08-restart-maxwell.03-linear-medium_fromscratch.inp +%%DATADIR%%/testsuite/maxwell/08-restart-maxwell.03-linear-medium_restarted.inp +%%DATADIR%%/testsuite/maxwell/08-restart-maxwell.test 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%%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 @@ -1706,6 +1582,30 @@ man/man1/octopus.1.gz %%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/periodic_systems/24-hartree_fock_1D.01-gs.inp +%%DATADIR%%/testsuite/periodic_systems/24-hartree_fock_1D.test +%%DATADIR%%/testsuite/periodic_systems/25-Fe_polarized.01-gs.inp +%%DATADIR%%/testsuite/periodic_systems/25-Fe_polarized.02-setup.inp +%%DATADIR%%/testsuite/periodic_systems/25-Fe_polarized.03-unocc.inp +%%DATADIR%%/testsuite/periodic_systems/25-Fe_polarized.04-unfold.inp +%%DATADIR%%/testsuite/periodic_systems/25-Fe_polarized.test +%%DATADIR%%/testsuite/periodic_systems/26-Na.01-gs.inp 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%%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 @@ -1786,9 +1686,12 @@ man/man1/octopus.1.gz %%DATADIR%%/testsuite/pseudopotentials/16-platinum_psp8.01-gs.inp %%DATADIR%%/testsuite/pseudopotentials/16-platinum_psp8.78_Pt_r.oncvpsp.psp8 %%DATADIR%%/testsuite/pseudopotentials/16-platinum_psp8.test -%%DATADIR%%/testsuite/pseudopotentials/17-lithium_automatic.01-gs.inp -%%DATADIR%%/testsuite/pseudopotentials/17-lithium_automatic.02-gs_tol.inp -%%DATADIR%%/testsuite/pseudopotentials/17-lithium_automatic.test +%%DATADIR%%/testsuite/pseudopotentials/17-hgh_occupations.01-W.inp +%%DATADIR%%/testsuite/pseudopotentials/17-hgh_occupations.02-Au.inp +%%DATADIR%%/testsuite/pseudopotentials/17-hgh_occupations.03-W_sc.inp +%%DATADIR%%/testsuite/pseudopotentials/17-hgh_occupations.04-Au_sc.inp +%%DATADIR%%/testsuite/pseudopotentials/17-hgh_occupations.test 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