Index: head/science/dftbplus/Makefile =================================================================== --- head/science/dftbplus/Makefile (revision 479683) +++ head/science/dftbplus/Makefile (revision 479684) @@ -1,67 +1,70 @@ # $FreeBSD$ PORTNAME= dftbplus DISTVERSION= 18.2 PORTREVISION= 1 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org -COMMENT= Package for performing fast atomistic simulations +COMMENT= DFTB+: Package for performing fast atomistic simulations -LICENSE= GPLv3+ +LICENSE= LGPL3+ GPLv1 # main code is under LGPL3+, the bundled dftd3-lib is under GPLv1 +LICENSE_COMB= multi LIB_DEPENDS= libblas.so:math/blas \ liblapack.so:math/lapack \ libomp.so:devel/openmp RUN_DEPENDS= ${PYNUMPY} USES= fortran gmake python shebangfix SHEBANG_FILES= tools/dptools/bin/* tools/misc/* utils/srcmanip/* utils/build/* external/fypp/bin/* utils/get_opt_externals \ external/fypp/bin/fypp utils/test/testlist_to_fypp test/prog/dftb+/bin/tagdiff SHEBANG_GLOB= *.py USE_GITHUB= yes GH_TUPLE= dftbplus:mpifx:099ff75:mpifx/external/mpifx/origin \ dftbplus:scalapackfx:86cd6e4:scalapackfx/external/scalapackfx/origin \ - dftbplus:dftd3-lib:00504a9:dftd3/external/dftd3/origin + dftbplus:dftd3-lib:00504a9:dftd3/external/dftd3/origin \ + dftbplus:testparams:1601609:testparams/external/slakos/origin MAKEFILE= makefile +TEST_TARGET= test FFLAGS+= -I${LOCALBASE}/include LDFLAGS+= -llapack -lblas ${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgcc_s.so ${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgfortran.so -lm ${LOCALBASE}/lib/libomp.so MAKE_ARGS= PYTHON=${PYTHON_CMD} FC=${FC} FXX=${FC} LN=${CC} \ INSTALLDIR=${STAGEDIR}${PREFIX} FREEBSD_PYDISTUTILS_INSTALLARGS="${PYDISTUTILS_INSTALLARGS} --root=${STAGEDIR}" OPTIONS_DEFINE= DFTD3 MPI SOCKETS ARPACK OPTIONS_DEFAULT= DFTD3 MPI SOCKETS DFTD3_DESC= Build with libdft3 -DFTD3_MAKE_ENV= WITH_DFTD3=1 -DFTD3_MAKE_ENV_OFF= WITH_DFTD3=0 +DFTD3_MAKE_ARGS= WITH_DFTD3=1 +DFTD3_MAKE_ARGS_OFF= WITH_DFTD3=0 -MPI_MAKE_ENV= WITH_MPI=1 -MPI_MAKE_ENV_OFF= WITH_MPI=0 +MPI_MAKE_ARGS= WITH_MPI=1 +MPI_MAKE_ARGS_OFF= WITH_MPI=0 MPI_LIB_DEPENDS= libmpich.so:net/mpich2 \ libscalapack.so:math/scalapack MPI_LDFLAGS= ${LOCALBASE}/lib/libmpich.so SOCKETS_DESC= Build with sockets library -SOCKETS_MAKE_ENV= WITH_SOCKETS=1 -SOCKETS_MAKE_ENV_OFF= WITH_SOCKETS=0 +SOCKETS_MAKE_ARGS= WITH_SOCKETS=1 +SOCKETS_MAKE_ARGS_OFF= WITH_SOCKETS=0 SOCKETS_BINARY_ALIAS= gcc=${CC} ARPACK_DESC= Build with ARPACK for large eigenvalue problems -ARPACK_MAKE_ENV= WITH_ARPACK=1 -ARPACK_MAKE_ENV_OFF= WITH_ARPACK=0 +ARPACK_MAKE_ARGS= WITH_ARPACK=1 +ARPACK_MAKE_ARGS_OFF= WITH_ARPACK=0 ARPACK_LIB_DEPENDS= libarpack.so:math/arpack ARPACK_PREVENTS= MPI # ARPACK is only used in a single-core application MAKE_JOBS_UNSAFE= yes # race conditions when some options are ON post-extract: @${RM} ${WRKSRC}/external/scalapackfx/origin/test/psyr_result.dat.orig @cd ${WRKSRC} && ${CP} sys/make.x86_64-linux-gnu make.arch post-install: @cd ${STAGEDIR}${PREFIX}/bin && ${STRIP_CMD} dftb+ modes waveplot .include Index: head/science/dftbplus/distinfo =================================================================== --- head/science/dftbplus/distinfo (revision 479683) +++ head/science/dftbplus/distinfo (revision 479684) @@ -1,9 +1,11 @@ -TIMESTAMP = 1536787612 +TIMESTAMP = 1536799309 SHA256 (dftbplus-dftbplus-18.2_GH0.tar.gz) = 21846f0866cc8ca40d80776d2786c41aac3b05d759e8137c10490b677ab93e6c SIZE (dftbplus-dftbplus-18.2_GH0.tar.gz) = 1053090 SHA256 (dftbplus-mpifx-099ff75_GH0.tar.gz) = 444d5f73eb112a9bb8e225e394aa5cd52406c69e652fd39a491fff696f5f8573 SIZE (dftbplus-mpifx-099ff75_GH0.tar.gz) = 59513 SHA256 (dftbplus-scalapackfx-86cd6e4_GH0.tar.gz) = 81e6330f392d3766199f646877e3fd2fe2bf2be6da26b3163a8fdb6a51ff88f1 SIZE (dftbplus-scalapackfx-86cd6e4_GH0.tar.gz) = 71360 SHA256 (dftbplus-dftd3-lib-00504a9_GH0.tar.gz) = b6d891320139d7b41029ddaa389eb92878a2f55be065fdc438d199e7e0414cbb SIZE (dftbplus-dftd3-lib-00504a9_GH0.tar.gz) = 575172 +SHA256 (dftbplus-testparams-1601609_GH0.tar.gz) = 3bbf8941d9339a5ed93e98c967ce965dfc6f2108c6c4ca536c71b7002ba2a1f2 +SIZE (dftbplus-testparams-1601609_GH0.tar.gz) = 5255839 Index: head/science/dftbplus/files/patch-make.config =================================================================== --- head/science/dftbplus/files/patch-make.config (revision 479683) +++ head/science/dftbplus/files/patch-make.config (revision 479684) @@ -1,42 +1,18 @@ --- make.config.orig 2018-08-17 17:13:08 UTC +++ make.config -@@ -13,19 +13,19 @@ INSTALLDIR := $(ROOT)/_install - ################################################################################ - - # Whether DFTB+ should support MPI-parallelism --WITH_MPI := 0 -+WITH_MPI ?= 0 - - # Whether the socket library (external control) should be linked. --WITH_SOCKETS := 1 -+WITH_SOCKETS ?= 1 - - # Whether the ARPACK library (needed by TD-DFTB) should be linked with DFTB+ - # Only affects serial build (MPI-version is built without ARPACK/TD-DFTB). --WITH_ARPACK := 1 -+WITH_ARPACK ?= 1 - - # Whether the DFTD3 library (dispersion) should be linked. - # NOTE: Due to license incompatibility, distribution of a DFTB+ binary built - # with this component is not permitted. Use it only for your personal research. --WITH_DFTD3 := 0 -+WITH_DFTD3 ?= 0 - - ################################################################################ - # General building/testing options @@ -55,12 +55,12 @@ COMPILE_DFTD3 := 1 # Set the compile time include and the link time library options for # dftd3-lib. Ignored if WITH_DFTD3 has been disabled or COMPILE_DFTD3 enabled. -DFTD3_INCS := -I/usr/local/include/dftd3-lib -DFTD3_LIBS := -L/usr/local/lib -ldftd3 +DFTD3_INCS := -I$(PREFIX)/include/dftd3-lib +DFTD3_LIBS := -L$(PREFIX)/lib -ldftd3 # Link time library options for linking ARPACK. Ignored if WITH_ARPACK was # disabled. -ARPACK_LIBS := -larpack +ARPACK_LIBS := $(PREFIX)/lib/libarpack.so # Whether ARPACK depends on the external LAPACK and BLAS libraries ARPACK_NEEDS_LAPACK := 0 Index: head/science/dftbplus/files/patch-makefile =================================================================== --- head/science/dftbplus/files/patch-makefile (revision 479683) +++ head/science/dftbplus/files/patch-makefile (revision 479684) @@ -1,16 +1,27 @@ --- makefile.orig 2018-08-17 17:13:08 UTC +++ makefile -@@ -123,11 +123,11 @@ install_misc_skderivs install_misc_slako +@@ -10,7 +10,9 @@ ROOT := $(PWD) + .PHONY: default misc all + default: dftb+ modes waveplot + misc: misc_skderivs misc_slakovalue +-all: default misc ++all: print-WITH_DFTD3 print-WITH_MPI print-WITH_SOCKETS print-WITH_ARPACK default misc ++ ++print-% : ; @echo "Build variable: " $* = $($*) + + .PHONY: install install_misc install_all + install: install_dftb+ install_modes install_waveplot install_dptools +@@ -123,11 +125,11 @@ install_misc_skderivs install_misc_slako ROOT=$(ROOT) BUILDROOT=$(BUILDDIR) install -PYTHON := python +PYTHON ?= python .PHONY: install_dptools install_dptools: cd $(ROOT)/tools/dptools \ - && $(PYTHON) setup.py install --prefix $(INSTALLDIR) + && $(PYTHON) setup.py install $(FREEBSD_PYDISTUTILS_INSTALLARGS) ################################################################################ # Check targets