Date: Thu, 13 Sep 2018 17:38:23 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r479684 - in head/science/dftbplus: . files Message-ID: <201809131738.w8DHcNZv045952@repo.freebsd.org>
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Author: yuri Date: Thu Sep 13 17:38:23 2018 New Revision: 479684 URL: https://svnweb.freebsd.org/changeset/ports/479684 Log: science/dftbplus: Update license; Add the 'test' target; etc. Port changes: * Fix the mistake in LICENSE * Add the 'test' target, bundle the test potentials for it * Update COMMENT to include a commonly known name for this package * Pass build params via MAKE_ARGS, remove unnecessary patch related to this * Add a patch to the makefile to print build parameters Modified: head/science/dftbplus/Makefile head/science/dftbplus/distinfo head/science/dftbplus/files/patch-make.config head/science/dftbplus/files/patch-makefile Modified: head/science/dftbplus/Makefile ============================================================================== --- head/science/dftbplus/Makefile Thu Sep 13 17:36:58 2018 (r479683) +++ head/science/dftbplus/Makefile Thu Sep 13 17:38:23 2018 (r479684) @@ -6,9 +6,10 @@ 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 \ @@ -22,8 +23,10 @@ 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 @@ -35,23 +38,23 @@ 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 Modified: head/science/dftbplus/distinfo ============================================================================== --- head/science/dftbplus/distinfo Thu Sep 13 17:36:58 2018 (r479683) +++ head/science/dftbplus/distinfo Thu Sep 13 17:38:23 2018 (r479684) @@ -1,4 +1,4 @@ -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 @@ -7,3 +7,5 @@ SHA256 (dftbplus-scalapackfx-86cd6e4_GH0.tar.gz) = 81e 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 Modified: head/science/dftbplus/files/patch-make.config ============================================================================== --- head/science/dftbplus/files/patch-make.config Thu Sep 13 17:36:58 2018 (r479683) +++ head/science/dftbplus/files/patch-make.config Thu Sep 13 17:38:23 2018 (r479684) @@ -1,29 +1,5 @@ --- 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 Modified: head/science/dftbplus/files/patch-makefile ============================================================================== --- head/science/dftbplus/files/patch-makefile Thu Sep 13 17:36:58 2018 (r479683) +++ head/science/dftbplus/files/patch-makefile Thu Sep 13 17:38:23 2018 (r479684) @@ -1,6 +1,17 @@ --- 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
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