science/multiwfn: Update 3.4.1-0-14 → 3.8

Reported by:	portscout

6 files changed, 165 insertions, 36 deletions

diff --git a/science/multiwfn/Makefile b/science/multiwfn/Makefile
index e28612c55a43..f42a2570a737 100644
--- a/science/multiwfn/Makefile
+++ b/science/multiwfn/Makefile
@@ -1,29 +1,55 @@
 PORTNAME=	multiwfn
 DISTVERSIONPREFIX=	v
-DISTVERSION=	3.4.1-0-14
-PORTREVISION=	6
-DISTVERSIONSUFFIX=	-ge873677
+DISTVERSION=	3.8
 CATEGORIES=	science
+MASTER_SITES=	http://sobereva.com/multiwfn/misc/:main \
+		https://www.dislin.de/downloads/unix/:dislin
+DISTFILES=	Multiwfn_${DISTVERSION}_dev_src_Linux.zip:main \
+		dislin-11.5.fbsd.64.tar.gz:dislin # (!!!) dislin is a closed-source library distributed as binary, source code is sold for $$
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Multifunctional wavefunction analysis for quantum chemistry
 WWW=		http://sobereva.com/multiwfn/index.html
 
 LICENSE=	GPLv2
-LICENSE_FILE=	${WRKSRC}/LICENSE
 
-LIB_DEPENDS=	libopenblas.so:math/openblas
+ONLY_FOR_ARCHS=		amd64
+ONLY_FOR_ARCHS_REASON=	dislin is closed source only available for amd64
+
+LIB_DEPENDS=	libblas.so:math/blas \
+		liblapack.so:math/lapack \
+		libopenblas.so:math/openblas
 RUN_DEPENDS=	bash:shells/bash
 
-USES=		autoreconf gmake fortran shebangfix
-SHEBANG_GLOB=	*.sh
-SHEBANG_FILES=	init/Multiwfn.01
-GNU_CONFIGURE=	yes
-USE_GITHUB=	yes
-GH_ACCOUNT=	stecue
-GH_PROJECT=	gMultiwfn
+USES=		gl gmake fortran motif xorg
+USE_GL=		gl
+USE_XORG=	x11 xt
+
+#SHEBANG_GLOB=	*.sh
+#SHEBANG_FILES=	init/Multiwfn.01
+
+#USE_GITHUB=	yes
+#GH_ACCOUNT=	stecue
+#GH_PROJECT=	gMultiwfn
+
+WRKSRC=		${WRKDIR}/Multiwfn_${DISTVERSION}_dev_src_Linux
+
+FCFLAGS+=	-ffree-line-length-none
+LDFLAGS+=	-lblas -llapack -lc
+
+ALL_TARGET=	default
+
+BINARY_ALIAS=	ifort=gfortran12 \
+		gcc=${CC}
 
 PLIST_FILES=	bin/Multiwfn \
-		lib/gMultiwfn/Multiwfn
+		bin/Multiwfn_noGUI
+
+post-patch: # replace the dislin.a library with the FreeBSD version
+	@${CP} ${WRKDIR}/dislin-11.5/fbsd_64/lib/dislin_d-11.5.a ${WRKSRC}/dislin_d-11.0.a
+
+do-install:
+	${INSTALL_PROGRAM} ${WRKSRC}/Multiwfn ${STAGEDIR}${PREFIX}/bin
+	${INSTALL_PROGRAM} ${WRKSRC}/Multiwfn_noGUI ${STAGEDIR}${PREFIX}/bin
 
 .include <bsd.port.mk>
diff --git a/science/multiwfn/distinfo b/science/multiwfn/distinfo
index fc30e7275b0b..4fd4dccccea2 100644
--- a/science/multiwfn/distinfo
+++ b/science/multiwfn/distinfo
@@ -1,3 +1,5 @@
-TIMESTAMP = 1535377138
-SHA256 (stecue-gMultiwfn-v3.4.1-0-14-ge873677_GH0.tar.gz) = 39a902b179eae8733a95f5e778dbea4e8aa539a001c16b04876bafd72607a000
-SIZE (stecue-gMultiwfn-v3.4.1-0-14-ge873677_GH0.tar.gz) = 28537523
+TIMESTAMP = 1687240327
+SHA256 (Multiwfn_3.8_dev_src_Linux.zip) = 095db5b93d289792e7e000781749285469c2442e65c32b5f7a7a9f9d6fd8f006
+SIZE (Multiwfn_3.8_dev_src_Linux.zip) = 3813120
+SHA256 (dislin-11.5.fbsd.64.tar.gz) = 8057930c80b6cd59977060bbfe8f6deb51da4c4ed1509181c8286de3c8bdb203
+SIZE (dislin-11.5.fbsd.64.tar.gz) = 13058354
diff --git a/science/multiwfn/files/patch-Makefile b/science/multiwfn/files/patch-Makefile
new file mode 100644
index 000000000000..00ff10bae181
--- /dev/null
+++ b/science/multiwfn/files/patch-Makefile
@@ -0,0 +1,46 @@
+--- Makefile.orig	2023-02-06 10:17:38 UTC
++++ Makefile
+@@ -1,6 +1,6 @@
+ SIMD = -msse3
+-OPT = -O2 -qopenmp -qopenmp-link=static -threads -qopt-matmul $(SIMD) -diag-disable 8290,8291,6371,10316,6178 -fpp -mkl -static-intel -DINTEL_MKL
+-OPT1 = -O1 -qopenmp -qopenmp-link=static -threads $(SIMD) -diag-disable 8290,8291,6371,10316,6178 -fpp -mkl -static-intel -DINTEL_MKL
++OPT = $(FCFLAGS) -O2 $(SIMD) -DINTEL_MKL
++OPT1 = $(FCFLAGS) -O1 $(SIMD) -DINTEL_MKL
+ #Options in the next line is for debugging purpose
+ #OPTDBG = -O0 -qopenmp -diag-disable 8290,8291,6371 -threads -qopenmp-link=static -debug all -g -traceback -check all -fstack-protector -fpp -mkl -static-intel
+ 
+@@ -43,10 +43,10 @@ default : $(objects)
+ 	@echo " ------------------------------------------------------ "
+ 
+ GUI: $(objects)
+-	$(FC) $(OPT) $(objects) $(LIB_GUI) -o $(EXE)
++	$(FC) $(LDFLAGS) $(OPT) $(objects) $(LIB_GUI) -o $(EXE)
+ 
+ noGUI: $(objects) $(objects_noGUI)
+-	$(FC) $(OPT) $(objects) $(objects_noGUI) $(LIB_noGUI) -o $(EXE_noGUI)
++	$(FC) $(LDFLAGS) $(OPT) $(objects) $(objects_noGUI) $(LIB_noGUI) -o $(EXE_noGUI)
+ 
+ clean:
+ 	rm -f $(EXE) *.o *.mod
+@@ -230,7 +230,7 @@ cp2kmate.o : cp2kmate.f90 $(modules)
+ 
+ 
+ noGUI/dislin_d_empty.o : noGUI/dislin_d_empty.f90
+-	$(FC) $(OPT) -c noGUI/dislin_d_empty.f90 -o noGUI/dislin_d_empty.o -diag-disable 6178,6843
++	$(FC) $(OPT) -c noGUI/dislin_d_empty.f90 -o noGUI/dislin_d_empty.o
+ 
+ 
+ # Interfaces of libreta-ESP to Multiwfn
+@@ -241,10 +241,10 @@ libreta.o: ${LIBRETAPATH}/libreta.f90 hrr_012345.o blo
+ # Pure libreta files for ESP
+ 
+ hrr_012345.o: ${LIBRETAPATH}/hrr_012345.f90
+-	$(FC) $(OPT) -diag-disable 6843 $(SIMD) -c ${LIBRETAPATH}/hrr_012345.f90
++	$(FC) $(OPT) $(SIMD) -c ${LIBRETAPATH}/hrr_012345.f90
+ 
+ blockhrr_012345.o: ${LIBRETAPATH}/blockhrr_012345.f90
+-	$(FC) -O1 -diag-disable 6843 $(SIMD) -c ${LIBRETAPATH}/blockhrr_012345.f90
++	$(FC) -O1 $(SIMD) -c ${LIBRETAPATH}/blockhrr_012345.f90
+ 
+ ean.o: ${LIBRETAPATH}/ean.f90 hrr_012345.o eanvrr_012345.o boysfunc.o ${LIBRETAPATH}/ean_data1.h ${LIBRETAPATH}/ean_data2.h
+ 	$(FC) $(OPT) -c ${LIBRETAPATH}/ean.f90
diff --git a/science/multiwfn/files/patch-Multiwfn.f90 b/science/multiwfn/files/patch-Multiwfn.f90
new file mode 100644
index 000000000000..5da3ff0009dc
--- /dev/null
+++ b/science/multiwfn/files/patch-Multiwfn.f90
@@ -0,0 +1,50 @@
+--- Multiwfn.f90.orig	2023-06-04 15:49:52 UTC
++++ Multiwfn.f90
+@@ -13,7 +13,7 @@ real*8 tmpv1(3),tmpv2(3)
+ 

+ !Special treatment for Intel compiler
+ #if defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER)
+-call kmp_set_warnings_off() !In rare case, "Cannot open message catalog "1041\libiomp5ui.dll"" may occurs, this calling avoid this problem, or user should set KMP_WARNINGS environment variable to 0
++!call kmp_set_warnings_off() !In rare case, "Cannot open message catalog "1041\libiomp5ui.dll"" may occurs, this calling avoid this problem, or user should set KMP_WARNINGS environment variable to 0
+ #endif
+ 
+ !Try to get input file name from argument, which should be the first argument
+@@ -49,12 +49,12 @@ nthreads,nowdate(1:4),nowdate(5:6),nowdate(7:8),nowtim
+ !For Windows version of ifort, use KMP_SET_STACKSIZE_S() to directly set stacksize of OpenMP threads according to ompstacksize in settings.ini, &

+ !for other cases, the stacksize is determined by OMP_STACKSIZE environment variable, and we check if it has been defined here

+ if (isys==1) then !Windows

+-#if defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER)

+-    call KMP_SET_STACKSIZE_S(ompstacksize)

+-#else

+-    CALL getenv('OMP_STACKSIZE',c200tmp)

+-    if (c200tmp==" ") write(*,"(/,a)") " Warning: You should set OMP_STACKSIZE environment variable in Windows system to define stacksize of OpenMP threads!"

+-#endif

++!#if defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER)

++!    call KMP_SET_STACKSIZE_S(ompstacksize)

++!#else

++!    CALL getenv('OMP_STACKSIZE',c200tmp)

++!    if (c200tmp==" ") write(*,"(/,a)") " Warning: You should set OMP_STACKSIZE environment variable in Windows system to define stacksize of OpenMP threads!"

++!#endif

+ else if (isys==2) then !Linux/MacOS

+     CALL getenv('OMP_STACKSIZE',c200tmp)

+ #if defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER)

+@@ -67,9 +67,9 @@ end if

+ !write(*,"(' OpenMP stacksize for each thread: ',f10.2,' MB')") dfloat(KMP_GET_STACKSIZE_S())/1024/1024

+ 

+ !Set number of cores used by calculation of MKL library (e.g. function matmul_blas)
+-#if defined(INTEL_MKL)
+-call mkl_set_num_threads(nthreads)
+-#endif
++!#if defined(INTEL_MKL)
++!call mkl_set_num_threads(nthreads)
++!#endif
+ 

+ 
+ !!-------- Load input file
+@@ -791,4 +791,4 @@ do while(.true.) !Main loop
+     
+ end do !End main cycle
+ 
+-end program
+\ No newline at end of file
++end program
diff --git a/science/multiwfn/files/patch-define.f90 b/science/multiwfn/files/patch-define.f90
new file mode 100644
index 000000000000..f6fa3499a718
--- /dev/null
+++ b/science/multiwfn/files/patch-define.f90
@@ -0,0 +1,25 @@
+--- define.f90.orig	2023-05-04 20:39:35 UTC
++++ define.f90
+@@ -441,11 +441,11 @@ real*8 :: dp_init1,dp_end1,dp_init2,dp_end2,dp_init3,d
+ !!! Other external parameter !!!
+ integer :: iautointgrid=1,radpot=75,sphpot=434 !sphpot=230/302/434/590/770, low is 50*434, high is 100*590
+ integer :: ispecial=0 !=0: Normal, =1 specific for Chunying Rong, =2 for Shubin's 2nd project
+-#ifdef _WIN32
+-integer :: isys=1 !Windows
+-#else
++!#ifdef _WIN32
++!integer :: isys=1 !Windows
++!#else
+ integer :: isys=2 !Linux/MacOS
+-#endif
++!#endif
+ integer :: igenP=1,iwfntmptype=1,iESPcode=2,outmedinfo=0,iaddprefix=0,intmolcust=0,isilent=0,idelvirorb=1
+ integer :: ifchprog=1,iloadascart=0,iloadGaugeom=1,iloadORCAgeom=1,maxloadexc=0,iprintLMOorder=0,iMCBOtype=0,ibasinlocmin=0
+ integer :: iuserfunc=0,iDFTxcsel=84,iKEDsel=0,ispheratm=1,ishowchgtrans=0,uESEinp=0,SpherIVgroup=0,MCvolmethod=2,readEDF=1,isupplyEDF=2,ishowptESP=1,imolsurparmode=1,nPGmaxatm=200
+@@ -609,4 +609,4 @@ real*8,allocatable :: DMNAO(:,:),DMNAOa(:,:),DMNAOb(:,
+ real*8,allocatable :: NAOMO(:,:) !size of (numNAO,NBsUse). (i,r) is coeff. of NAO i in MO r. If numNAO<nbasis, the gap is filled by blank. For open shell, this records alpha part.
+ real*8,allocatable :: NAOMOb(:,:) !NAOMO for beta part
+ real*8,allocatable :: AONAO(:,:) !size of (nbasis,numNAO)
+-end module
+\ No newline at end of file
++end module
diff --git a/science/multiwfn/files/patch-init_Multiwfn.02 b/science/multiwfn/files/patch-init_Multiwfn.02
deleted file mode 100644
index a4b2a7afe71b..000000000000
--- a/science/multiwfn/files/patch-init_Multiwfn.02
+++ /dev/null
@@ -1,20 +0,0 @@
---- init/Multiwfn.02.orig	2018-08-26 18:32:27 UTC
-+++ init/Multiwfn.02
-@@ -3,7 +3,7 @@ EOF
-     echo "Starting Multiwfn with OMP_NUM_THREADS enabled..."
-     if [ x$OMP_NUM_THREADS = 'x' ]
-     then
--        nCPUs=`cat /proc/cpuinfo |grep processor|wc -l`
-+        nCPUs=`sysctl -n hw.ncpu`
-         echo "Warning! OMP_NUM_THREADS not set. As many as $nCPUs threads might be used."
-     fi
-     echo ""
-@@ -20,7 +20,7 @@ else
-         echo "Starting Multiwfn with OMP_NUM_THREADS enabled..."
-         if [ x$OMP_NUM_THREADS = 'x' ]
-         then
--            nCPUs=`cat /proc/cpuinfo |grep processor|wc -l`
-+            nCPUs=`sysctl -n hw.ncpu`
-             echo "Warning! OMP_NUM_THREADS not set. As many as $nCPUs threads might be used."
-         fi
-     fi