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science/dftbplus: Update 18.2 -> 19.1

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Reported by:	portscout
This commit is contained in:
Yuri Victorovich 2019-08-03 19:59:34 +00:00
parent 2979c51ab2
commit eeba775c30
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=507991
5 changed files with 43 additions and 46 deletions
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3
science/dftbplus/Makefile
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@ -1,8 +1,7 @@
# $FreeBSD$
PORTNAME= dftbplus
DISTVERSION= 18.2
PORTREVISION= 8
DISTVERSION= 19.1
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org

6
science/dftbplus/distinfo
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@ -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

56
science/dftbplus/files/patch-make.arch
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@ -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

22
science/dftbplus/files/patch-makefile
View File

@ -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

2
science/dftbplus/pkg-plist
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@ -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