science/fleur: Update 5.1.20220103 -> 6.0.20220715

science/fleur/Makefile

 PORTNAME=	fleur
-DISTVERSION=	5.1.20220103
-PORTREVISION=	2
+DISTVERSION=	6.0.20220715
 CATEGORIES=	science # chemistry
 
 MAINTAINER=	yuri@FreeBSD.org
@@ -11,64 +10,73 @@ LICENSE_FILE=	${WRKSRC}/LICENSE
 
 BROKEN_aarch64=	Fatal Error: Cannot find an intrinsic module named 'ieee_arithmetic' at (1)
 
-LIB_DEPENDS=	liblapack.so:math/lapack \
+LIB_DEPENDS=	libfftw3.so:math/fftw3 \
+		liblapack.so:math/lapack \
 		libopenblas.so:math/openblas
+TEST_DEPENDS=	${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR} \
 
-USES=		cmake:noninja fortran gnome localbase:ldflags shebangfix tar:tgz
+USES=		cmake:noninja fortran gnome localbase:ldflags python:test tar:tgz
 USE_GNOME=	libxml2
 
 USE_GITLAB=	yes
 GL_SITE=	https://iffgit.fz-juelich.de
-GL_COMMIT=	0d3b9c4b71dc42ec0ba60fe5c6d2fce212e6fcd4
-
-SHEBANG_FILES=	tests/test.pl
+GL_COMMIT=	a2934446e0eb1fcbf7a69d4d652c969cef0c8c8d
 
 FFLAGS=		-I${LOCALBASE}/include
 LDFLAGS+=	-llapack -lopenblas -lxml2 # to fix missing symbols, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/670
 
-OPTIONS_DEFINE=		HDF5 MPI SCALAPACK ELPA WANNIER
-OPTIONS_DEFAULT=	MPI SCALAPACK WANNIER # ELPA
+OPTIONS_DEFINE=		HDF5 KPLIB MPI SCALAPACK ELPA LIBXC WANNIER
+OPTIONS_DEFAULT=	MPI SCALAPACK ELPA WANNIER # HDF5 KPLIB LIBXC
 
-HDF5_CONFIGURE_ENV=	FLEUR_USE_HDF5=1 HDF5_ROOT=${LOCALBASE}/lib
-HDF5_CONFIGURE_ENV_OFF=	FLEUR_USE_HDF5=0
+HDF5_CMAKE_BOOL=	CLI_FLEUR_USE_HDF5
 HDF5_CMAKE_ON=		-DHDF5_INCLUDE_DIRS=${LOCALBASE}/include
-HDF5_LDFLAGS=		-lhdf5
 HDF5_LIB_DEPENDS=	libhdf5.so:science/hdf5
-HDF5_BROKEN=		Missing hdf5.mod in hdf5
+HDF5_BROKEN=		Missing hdf5.mod in hdf5 # hdf5 doesn't include Fortran binding
+
+KPLIB_DESC=		Use kpLib library
+#KPLIB_CMAKE_BOOL=	CLI_FLEUR_USE_KPLIB
+KPLIB_DEPENDS=		libkplib.so:science/kplib
+KPLIB_BROKEN=		Fails to find the pre-installed libkplib.so library, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/691
 
-MPI_CONFIGURE_ENV=	FLEUR_USE_MPI=1
-MPI_CONFIGURE_ENV_OFF=	FLEUR_USE_MPI=0
+MPI_CMAKE_BOOL=		CLI_FLEUR_USE_MPI
 MPI_LDFLAGS=		-lmpich -lmpifort
 MPI_LIB_DEPENDS=	libmpich.so:net/mpich
+MPI_VARS=		SUFFIX=_MPI
 
 SCALAPACK_DESC=		Use the ScaLAPACK Scalable LAPACK library
-SCALAPACK_CMAKE_BOOL=	FREEBSD_USE_SCALAPACK
+SCALAPACK_CMAKE_BOOL=	FLEUR_USE_SCALAPACK # no such variable, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/692, it works only through LDFLAGS set below
+SCALAPACK_VARS=		FFLAGS+=-fallow-argument-mismatch
 SCALAPACK_LDFLAGS=	-lscalapack
 SCALAPACK_LIB_DEPENDS=	libscalapack.so:math/scalapack
 SCALAPACK_IMPLIES=	MPI
 
 ELPA_DESC=		Use libelpa, Eigenvalue SoLver for Petaflop Applications
-ELPA_CMAKE_BOOL=	FREEBSD_USE_ELPA
-ELPA_VARS=		FFLAGS+=-I${LOCALBASE}/include/elpa-2018.05.001/modules
+ELPA_CMAKE_BOOL=	FLEUR_USE_ELPA # no such variable, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/689, it works only through FFLAGS set below
+ELPA_VARS=		FFLAGS+=-I${LOCALBASE}/include/elpa-2021.11.001/modules
 ELPA_LDFLAGS=		-lelpa
 ELPA_LIB_DEPENDS=	libelpa.so:math/elpa
-ELPA_IMPLIES=		MPI
-ELPA_BROKEN=		math/elpa fails to build
+
+LIBXC_DESC=		Use libxc library
+LIBXC_CMAKE_BOOL=	CLI_FLEUR_USE_LIBXC
+LIBXC_LIB_DEPENDS=	libxc.so:science/libxc
+LIBXC_BROKEN=		Silently links with libxc when CLI_FLEUR_USE_LIBXC=OFF, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/690
 
 WANNIER_DESC=		Use Wannier library
-WANNIER_CONFIGURE_ENV=	FLEUR_USE_WANNIER=1
-WANNIER_CONFIGURE_ENV_OFF=	FLEUR_USE_WANNIER=0
-WANNIER_LDFLAGS=	-lwannier
+WANNIER_CMAKE_BOOL=	CLI_FLEUR_USE_WANNIER
 WANNIER_LIB_DEPENDS=	libwannier.so:science/wannier90
 
-EXECUTABLES=	bin/fleur \
+EXECUTABLES=	bin/fleur${SUFFIX} \
 		bin/inpgen
 PLIST_FILES=	${EXECUTABLES}
 
+CONFLICTS_BUILD=	libxc # see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/690
+
 post-install: # strip
 	@cd ${STAGEDIR}${PREFIX} && ${STRIP_CMD} ${EXECUTABLES}
 
-do-test: # 9 testcases are known to fail, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/671
-	@cd ${TEST_WRKSRC} && ctest
+do-test:
+	# now: some tests fail or freeze, possibly because of missing hdf5 and kplib dependencies
+	# was: 9 testcases are known to fail, see https://iffgit.fz-juelich.de/fleur/fleur/-/issues/671
+	@cd ${WRKSRC}/tests && pytest ../tests --build_dir=${TEST_WRKSRC}
 
 .include <bsd.port.mk>

science/fleur/distinfo

-TIMESTAMP = 1641371174
-SHA256 (fleur-fleur-0d3b9c4b71dc42ec0ba60fe5c6d2fce212e6fcd4_GL0.tar.gz) = 5de9c06f283db361764fe3e278c4840576d63f0c4742c9499fcaa537f97b3f0f
-SIZE (fleur-fleur-0d3b9c4b71dc42ec0ba60fe5c6d2fce212e6fcd4_GL0.tar.gz) = 53095199
+TIMESTAMP = 1658020889
+SHA256 (fleur-fleur-a2934446e0eb1fcbf7a69d4d652c969cef0c8c8d_GL0.tar.gz) = 2bb4b19e2558bd33bfc381a2b1c7fc43ae3a3401f8cfb4808209f4eb9c5da295
+SIZE (fleur-fleur-a2934446e0eb1fcbf7a69d4d652c969cef0c8c8d_GL0.tar.gz) = 38323334

science/fleur/files/patch-CMakeLists.txt

+- pass external FFLAGS to the build
+
+--- CMakeLists.txt.orig	2022-07-17 04:43:42 UTC
++++ CMakeLists.txt
+@@ -11,7 +11,7 @@ endif()
+ 
+ # sometimes cmake clears CMAKE_Fortran_FLAGS during project()
+ set(CMAKE_Fortran_FLAGS_backup ${CMAKE_Fortran_FLAGS})
+-set(CMAKE_Fortran_FLAGS "")
++#set(CMAKE_Fortran_FLAGS "")
+ project(FLEUR LANGUAGES C CXX Fortran)
+ string(STRIP "${CMAKE_Fortran_FLAGS} ${CMAKE_Fortran_FLAGS_backup}" CMAKE_Fortran_FLAGS)
+ 

science/fleur/pkg-descr

@@ -4,4 +4,4 @@ applicable to all atoms of the periodic table and to systems with compact
 as well as open structures. It is widely considered to be the most precise
 electronic structure method in solid state physics.
 
-WWW: http://www.flapw.de/pm/index.php
+WWW: https://www.flapw.de/master/