diff --git a/science/dftbplus/Makefile b/science/dftbplus/Makefile index 665313b802e9..2ef48ea6c3f1 100644 --- a/science/dftbplus/Makefile +++ b/science/dftbplus/Makefile @@ -1,8 +1,7 @@ # $FreeBSD$ PORTNAME= dftbplus -DISTVERSION= 18.2 -PORTREVISION= 8 +DISTVERSION= 19.1 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org diff --git a/science/dftbplus/distinfo b/science/dftbplus/distinfo index 85232a5c43e9..0cb83288e871 100644 --- a/science/dftbplus/distinfo +++ b/science/dftbplus/distinfo @@ -1,6 +1,6 @@ -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 diff --git a/science/dftbplus/files/patch-make.arch b/science/dftbplus/files/patch-make.arch index af1bcf7475a6..6940393a9c25 100644 --- a/science/dftbplus/files/patch-make.arch +++ b/science/dftbplus/files/patch-make.arch @@ -1,13 +1,13 @@ ---- 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) @@ -16,42 +16,38 @@ # 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 diff --git a/science/dftbplus/files/patch-makefile b/science/dftbplus/files/patch-makefile index db27c714534c..b577750cc64a 100644 --- a/science/dftbplus/files/patch-makefile +++ b/science/dftbplus/files/patch-makefile @@ -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 diff --git a/science/dftbplus/pkg-plist b/science/dftbplus/pkg-plist index 18cfbc64764a..a27c8eed9e64 100644 --- a/science/dftbplus/pkg-plist +++ b/science/dftbplus/pkg-plist @@ -9,7 +9,7 @@ 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