Index: head/science/dftbplus/Makefile =================================================================== --- head/science/dftbplus/Makefile (revision 507990) +++ head/science/dftbplus/Makefile (revision 507991) @@ -1,68 +1,67 @@ # $FreeBSD$ PORTNAME= dftbplus -DISTVERSION= 18.2 -PORTREVISION= 8 +DISTVERSION= 19.1 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= DFTB+: Package for performing fast atomistic simulations LICENSE= GPLv3 # main code is under LGPL3+, the bundled dftd3-lib is under GPLv1+, this makes the result GPLv3 (based on https://www.gnu.org/licenses/gpl-faq.html#AllCompatibility) LIB_DEPENDS= libblas.so:math/blas \ liblapack.so:math/lapack RUN_DEPENDS= ${PYNUMPY} USES= compiler:gcc-c++11-lib fortran gmake python:2.7 shebangfix SHEBANG_FILES= tools/dptools/bin/* tools/misc/* utils/srcmanip/* utils/build/* external/fypp/bin/* utils/get_opt_externals \ external/fypp/bin/fypp utils/test/testlist_to_fypp test/prog/dftb+/bin/tagdiff SHEBANG_GLOB= *.py USE_GITHUB= yes GH_TUPLE= dftbplus:mpifx:099ff75:mpifx/external/mpifx/origin \ dftbplus:scalapackfx:86cd6e4:scalapackfx/external/scalapackfx/origin \ dftbplus:dftd3-lib:00504a9:dftd3/external/dftd3/origin \ dftbplus:testparams:1601609:testparams/external/slakos/origin MAKEFILE= makefile TEST_TARGET= test FFLAGS+= -I${LOCALBASE}/include LDFLAGS+= -llapack -lblas -lgfortran -lm 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_ARGS= WITH_DFTD3=1 DFTD3_MAKE_ARGS_OFF= WITH_DFTD3=0 MPI_MAKE_ARGS= WITH_MPI=1 MPI_MAKE_ARGS_OFF= WITH_MPI=0 MPI_LIB_DEPENDS= libmpich.so:net/mpich \ libscalapack.so:math/scalapack MPI_LDFLAGS= ${LOCALBASE}/lib/libmpich.so ${LOCALBASE}/lib/libmpifort.so ${LOCALBASE}/lib/libmpi.so SOCKETS_DESC= Build with sockets library SOCKETS_MAKE_ARGS= WITH_SOCKETS=1 SOCKETS_MAKE_ARGS_OFF= WITH_SOCKETS=0 SOCKETS_BINARY_ALIAS= gcc=${CC} ARPACK_DESC= Build with ARPACK for large eigenvalue problems ARPACK_MAKE_ARGS= WITH_ARPACK=1 ARPACK_MAKE_ARGS_OFF= WITH_ARPACK=0 ARPACK_LIB_DEPENDS= libarpack.so:math/arpack-ng 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 507990) +++ head/science/dftbplus/distinfo (revision 507991) @@ -1,11 +1,11 @@ -TIMESTAMP = 1536799309 -SHA256 (dftbplus-dftbplus-18.2_GH0.tar.gz) = 21846f0866cc8ca40d80776d2786c41aac3b05d759e8137c10490b677ab93e6c -SIZE (dftbplus-dftbplus-18.2_GH0.tar.gz) = 1053090 +TIMESTAMP = 1564860270 +SHA256 (dftbplus-dftbplus-19.1_GH0.tar.gz) = 4d07f5c6102f06999d8cfdb1d17f5b59f9f2b804697f14b3bc562e3ea094b8a8 +SIZE (dftbplus-dftbplus-19.1_GH0.tar.gz) = 3437908 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.arch =================================================================== --- head/science/dftbplus/files/patch-make.arch (revision 507990) +++ head/science/dftbplus/files/patch-make.arch (revision 507991) @@ -1,57 +1,53 @@ ---- make.arch.orig 2018-09-12 23:49:19 UTC +--- make.arch.orig 2019-08-03 19:28:08 UTC +++ make.arch -@@ -13,17 +13,17 @@ FXX = mpif90 +@@ -18,12 +18,12 @@ FXX = mpifort CC = gcc # Compiler options --FXXOPT = -O2 -funroll-all-loops -fopenmp --CCOPT = -O2 -funroll-all-loops -fall-intrinsics -+FXXOPT = $(FFLAGS) -funroll-all-loops -fopenmp -+CCOPT = $(CFLAGS) -funroll-all-loops -fall-intrinsics +-FXXOPT = -O2 -funroll-all-loops -fopenmp -fall-intrinsics +-CCOPT = -O2 -funroll-all-loops ++FXXOPT = $(FFLAGS) -funroll-all-loops -fopenmp -fall-intrinsics ++CCOPT = $(CFLAGS) -funroll-all-loops # Linker LN = $(FXX) -LNOPT = -fopenmp +LNOPT = $(LDFLAGS) -fopenmp # How to link specific libraries - # ScaLAPACK --SCALAPACKDIR = /usr/lib -+SCALAPACKDIR = $(PREFIX)/lib - LIB_SCALAPACK = -L$(SCALAPACKDIR) -lscalapack - - # LAPACK/BLAS -@@ -49,12 +49,12 @@ FXX = gfortran +@@ -75,12 +75,12 @@ FXX = gfortran CC = gcc # Compiler options --FXXOPT = -O2 -funroll-all-loops -fopenmp --CCOPT = -O2 -funroll-all-loops -fall-intrinsics -+FXXOPT = $(FFLAGS) -funroll-all-loops -fopenmp -+CCOPT = $(CFLAGS) -funroll-all-loops -fall-intrinsics +-FXXOPT = -O2 -funroll-all-loops -fopenmp -fall-intrinsics +-CCOPT = -O2 -funroll-all-loops ++FXXOPT = $(FFLAGS) -funroll-all-loops -fopenmp -fall-intrinsics ++CCOPT = $(CFLAGS) -funroll-all-loops # Linker LN = $(FXX) -LNOPT = -fopenmp +LNOPT = $(LDFLAGS) -fopenmp - # How to link specific libraries - -@@ -88,12 +88,12 @@ LIBOPT = + # GPU extra settings + ifeq ($(strip $(WITH_GPU)),1) +@@ -159,14 +159,14 @@ ARPACK_NEEDS_LAPACK = 0 # Override options for different DEBUG modes ifeq ($(strip $(DEBUG)),1) - OTHERLIBS = -- FXXOPT = -fopenmp -g -Wall -std=f2008 -pedantic -- CCOPT = -g -Wall -pedantic -fall-intrinsics -+ FXXOPT = $(FFLAGS) -fopenmp -g -Wall -std=f2008 -pedantic -+ CCOPT = $(CFLAGS) -g -Wall -pedantic -fall-intrinsics + OTHERLIBS = +- FXXOPT = -fopenmp -g -Wall -pedantic -fall-intrinsics #-std=f2008 +- CCOPT = -g -Wall -pedantic ++ FXXOPT = $(FFLAGS) -fopenmp -g -Wall -pedantic -fall-intrinsics #-std=f2008 ++ CCOPT = $(CFLAGS) -g -Wall -pedantic endif ifeq ($(strip $(DEBUG)),2) - OTHERLIBS = -- FXXOPT = -fopenmp -g -Wall -std=f2008 -pedantic -fbounds-check -- CCOPT = -g -Wall -pedantic -fall-intrinsics -fbounds-check -+ FXXOPT = $(FFLAGS) -fopenmp -g -Wall -std=f2008 -pedantic -fbounds-check -+ CCOPT = $(CFLAGS) -g -Wall -pedantic -fall-intrinsics -fbounds-check + OTHERLIBS = +- FXXOPT = -fopenmp -g -Wall -pedantic -fbounds-check #-std=f2008 ++ FXXOPT = $(FFLAGS) -fopenmp -g -Wall -pedantic -fbounds-check #-std=f2008 + FXXOPT += -Wno-unused-variable -Wno-unused-dummy-argument -Wno-unused-function -Wno-uninitialized + FXXOPT += -fall-intrinsics +- CCOPT = -g -Wall -pedantic -fbounds-check ++ CCOPT = $(CFLAGS) -g -Wall -pedantic -fbounds-check endif Index: head/science/dftbplus/files/patch-makefile =================================================================== --- head/science/dftbplus/files/patch-makefile (revision 507990) +++ head/science/dftbplus/files/patch-makefile (revision 507991) @@ -1,22 +1,24 @@ ---- makefile.orig 2018-08-17 17:13:08 UTC +--- makefile.orig 2019-08-03 19:41:26 UTC +++ makefile -@@ -10,7 +10,9 @@ ROOT := $(PWD) - .PHONY: default misc all - default: dftb+ modes waveplot +@@ -20,9 +20,11 @@ ifeq ($(strip $(WITH_TRANSPORT)),1) + default: setupgeom transporttools + endif 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: " $* = $($*) + api: api_mm - .PHONY: install install_misc install_all ++print-% : ; @echo "Build variable: " $* = $($*) ++ + .PHONY: install install_misc install_all install_api install: install_dftb+ install_modes install_waveplot install_dptools -@@ -127,7 +129,7 @@ PYTHON := python + ifeq ($(strip $(WITH_TRANSPORT)),1) +@@ -203,7 +205,7 @@ 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 + + .PHONY: install_tools_misc Index: head/science/dftbplus/pkg-plist =================================================================== --- head/science/dftbplus/pkg-plist (revision 507990) +++ head/science/dftbplus/pkg-plist (revision 507991) @@ -1,51 +1,51 @@ bin/dftb+ bin/dp_bands bin/dp_dos bin/gen2cif bin/gen2xyz bin/makecube bin/modes bin/repeatgen bin/straingen bin/waveplot bin/xyz2gen -%%PYTHON_SITELIBDIR%%/dptools-18.2-py%%PYTHON_VER%%.egg-info +%%PYTHON_SITELIBDIR%%/dptools-19.1-py%%PYTHON_VER%%.egg-info %%PYTHON_SITELIBDIR%%/dptools/__init__.py %%PYTHON_SITELIBDIR%%/dptools/__init__.pyc %%PYTHON_SITELIBDIR%%/dptools/__init__.pyo %%PYTHON_SITELIBDIR%%/dptools/bandout.py %%PYTHON_SITELIBDIR%%/dptools/bandout.pyc %%PYTHON_SITELIBDIR%%/dptools/bandout.pyo %%PYTHON_SITELIBDIR%%/dptools/cif.py %%PYTHON_SITELIBDIR%%/dptools/cif.pyc %%PYTHON_SITELIBDIR%%/dptools/cif.pyo %%PYTHON_SITELIBDIR%%/dptools/common.py %%PYTHON_SITELIBDIR%%/dptools/common.pyc %%PYTHON_SITELIBDIR%%/dptools/common.pyo %%PYTHON_SITELIBDIR%%/dptools/gen.py %%PYTHON_SITELIBDIR%%/dptools/gen.pyc %%PYTHON_SITELIBDIR%%/dptools/gen.pyo %%PYTHON_SITELIBDIR%%/dptools/geometry.py %%PYTHON_SITELIBDIR%%/dptools/geometry.pyc %%PYTHON_SITELIBDIR%%/dptools/geometry.pyo %%PYTHON_SITELIBDIR%%/dptools/grids.py %%PYTHON_SITELIBDIR%%/dptools/grids.pyc %%PYTHON_SITELIBDIR%%/dptools/grids.pyo %%PYTHON_SITELIBDIR%%/dptools/gridsio.py %%PYTHON_SITELIBDIR%%/dptools/gridsio.pyc %%PYTHON_SITELIBDIR%%/dptools/gridsio.pyo %%PYTHON_SITELIBDIR%%/dptools/scripts/__init__.py %%PYTHON_SITELIBDIR%%/dptools/scripts/__init__.pyc %%PYTHON_SITELIBDIR%%/dptools/scripts/__init__.pyo %%PYTHON_SITELIBDIR%%/dptools/scripts/common.py %%PYTHON_SITELIBDIR%%/dptools/scripts/common.pyc %%PYTHON_SITELIBDIR%%/dptools/scripts/common.pyo %%PYTHON_SITELIBDIR%%/dptools/scripts/repeatgen.py %%PYTHON_SITELIBDIR%%/dptools/scripts/repeatgen.pyc %%PYTHON_SITELIBDIR%%/dptools/scripts/repeatgen.pyo %%PYTHON_SITELIBDIR%%/dptools/scripts/straingen.py %%PYTHON_SITELIBDIR%%/dptools/scripts/straingen.pyc %%PYTHON_SITELIBDIR%%/dptools/scripts/straingen.pyo %%PYTHON_SITELIBDIR%%/dptools/xyz.py %%PYTHON_SITELIBDIR%%/dptools/xyz.pyc %%PYTHON_SITELIBDIR%%/dptools/xyz.pyo