science/octopus: Update 10.5 -> 11.3

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
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