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science/multiwfn: Update 3.4.1-0-14 → 3.8
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@@ -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 $$ | ||
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MAINTAINER= yuri@FreeBSD.org | ||
COMMENT= Multifunctional wavefunction analysis for quantum chemistry | ||
WWW= http://sobereva.com/multiwfn/index.html | ||
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LICENSE= GPLv2 | ||
LICENSE_FILE= ${WRKSRC}/LICENSE | ||
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LIB_DEPENDS= libopenblas.so:math/openblas | ||
ONLY_FOR_ARCHS= amd64 | ||
ONLY_FOR_ARCHS_REASON= dislin is closed source only available for amd64 | ||
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LIB_DEPENDS= libblas.so:math/blas \ | ||
liblapack.so:math/lapack \ | ||
libopenblas.so:math/openblas | ||
RUN_DEPENDS= bash:shells/bash | ||
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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 | ||
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#SHEBANG_GLOB= *.sh | ||
#SHEBANG_FILES= init/Multiwfn.01 | ||
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#USE_GITHUB= yes | ||
#GH_ACCOUNT= stecue | ||
#GH_PROJECT= gMultiwfn | ||
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WRKSRC= ${WRKDIR}/Multiwfn_${DISTVERSION}_dev_src_Linux | ||
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FCFLAGS+= -ffree-line-length-none | ||
LDFLAGS+= -lblas -llapack -lc | ||
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ALL_TARGET= default | ||
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BINARY_ALIAS= ifort=gfortran12 \ | ||
gcc=${CC} | ||
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PLIST_FILES= bin/Multiwfn \ | ||
lib/gMultiwfn/Multiwfn | ||
bin/Multiwfn_noGUI | ||
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post-patch: # replace the dislin.a library with the FreeBSD version | ||
@${CP} ${WRKDIR}/dislin-11.5/fbsd_64/lib/dislin_d-11.5.a ${WRKSRC}/dislin_d-11.0.a | ||
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do-install: | ||
${INSTALL_PROGRAM} ${WRKSRC}/Multiwfn ${STAGEDIR}${PREFIX}/bin | ||
${INSTALL_PROGRAM} ${WRKSRC}/Multiwfn_noGUI ${STAGEDIR}${PREFIX}/bin | ||
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.include <bsd.port.mk> |
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@@ -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 |
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@@ -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 | ||
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@@ -43,10 +43,10 @@ default : $(objects) | ||
@echo " ------------------------------------------------------ " | ||
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GUI: $(objects) | ||
- $(FC) $(OPT) $(objects) $(LIB_GUI) -o $(EXE) | ||
+ $(FC) $(LDFLAGS) $(OPT) $(objects) $(LIB_GUI) -o $(EXE) | ||
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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) | ||
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clean: | ||
rm -f $(EXE) *.o *.mod | ||
@@ -230,7 +230,7 @@ cp2kmate.o : cp2kmate.f90 $(modules) | ||
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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 | ||
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# Interfaces of libreta-ESP to Multiwfn | ||
@@ -241,10 +241,10 @@ libreta.o: ${LIBRETAPATH}/libreta.f90 hrr_012345.o blo | ||
# Pure libreta files for ESP | ||
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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 | ||
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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 | ||
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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 |
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@@ -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) | ||
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!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 | ||
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!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 | ||
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!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 | ||
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!!-------- Load input file | ||
@@ -791,4 +791,4 @@ do while(.true.) !Main loop | ||
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end do !End main cycle | ||
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-end program | ||
\ No newline at end of file | ||
+end program |
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@@ -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 |
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