diff options
| -rw-r--r-- | science/Makefile | 1 | ||||
| -rw-r--r-- | science/psi3/Makefile | 80 | ||||
| -rw-r--r-- | science/psi3/distinfo | 2 | ||||
| -rw-r--r-- | science/psi3/files/patch-configure.in | 23 | ||||
| -rw-r--r-- | science/psi3/files/patch-src+bin+cints+Makefile.in | 23 | ||||
| -rw-r--r-- | science/psi3/files/patch-src+bin+detci+Makefile.in | 13 | ||||
| -rw-r--r-- | science/psi3/files/patch-src+util+tocprint+Makefile.in | 11 | ||||
| -rw-r--r-- | science/psi3/pkg-descr | 21 | ||||
| -rw-r--r-- | science/psi3/pkg-plist | 513 |
9 files changed, 687 insertions, 0 deletions
diff --git a/science/Makefile b/science/Makefile index cdaf20c..9f3cacd 100644 --- a/science/Makefile +++ b/science/Makefile @@ -32,6 +32,7 @@ SUBDIR += oases SUBDIR += openbabel SUBDIR += p5-Chemistry-Elements + SUBDIR += psi3 SUBDIR += ruby-dcl SUBDIR += ruby-dcl-gtk SUBDIR += ruby-gphys diff --git a/science/psi3/Makefile b/science/psi3/Makefile new file mode 100644 index 0000000..2b7f2ca --- /dev/null +++ b/science/psi3/Makefile @@ -0,0 +1,80 @@ +# New ports collection makefile for: psi3 +# Date created: March 17 2004 +# Whom: NAKATA Maho <maho@FreeBSD.org> +# +# $FreeBSD$ +# + +PORTNAME= psi3 +PORTVERSION= 3.2.0 +CATEGORIES= science +MASTER_SITES= ${MASTER_SITE_LOCAL} +MASTER_SITE_SUBDIR= maho/psi3 +# http://www.psicode.org/downloads.php +DISTNAME= psi-${PORTVERSION} +EXTRACT_SUFX= .tar.bz2 + +MAINTAINER= maho@FreeBSD.org +COMMENT= An electronic structure programs for high-accuracy computations + +LIB_DEPENDS= atlas:${PORTSDIR}/math/atlas + +USE_BZIP2= yes +GNU_CONFIGURE= yes +USE_GMAKE= yes +USE_REINPLACE= yes +USE_AUTOCONF_VER=257 + +CONFIGURE_ARGS= --with-cc=${CC} \ + --with-cxx=${CXX} \ + --with-fc=${FC} \ + --with-lapack="-lalapack -lcblas" \ + --with-blas="-lf77blas -latlas" \ + --datadir=${PREFIX}/share/psi3 \ + --with-libdirs="-L${LOCALBASE}/lib" \ + --with-libs="-lcompat" + +.if defined(WITH_OPTIMIZED_FLAGS) +FFLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double +CFLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double +CXXFLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double -Wno-multichar +.if (${MACHINE_ARCH} == "i386") +FFLAGS+= -mfancy-math-387 +CFLAGS+= -mfancy-math-387 +CXXFLAGS+= -mfancy-math-387 +.endif # i386 +.endif + +WRKSRC= ${WRKDIR}/${PORTNAME} +MAN1= ccenergy.1 cceom.1 cints.1 clag.1 cscf.1 dboc.1 detcas.1 \ + detcasman.1 detci.1 geom.1 input.1 mocube.1 mp2.1 mp2r12.1 \ + oeprop.1 optking.1 psi3.1 psiclean.1 stable.1 tocprint.1 transqt.1 +pre-configure: + @${ECHO} "You can optimize by setting WITH_OPTIMIZED_FLAGS=yes." + @${REINPLACE_CMD} -e 's|%%TMPDOC%%|${WRKSRC}/tmpdoc|g ; \ + s|%%PTHREAD_LIBS%%|${PTHREAD_LIBS}|g ; \ + s|%%FFLAGS%%|${FFLAGS}|g ; \ + s|%%CFLAGS%%|${CFLAGS}|g ; \ + s|%%CXXFLAGS%%|${CXXFLAGS}|g ;' ${WRKSRC}/configure.in + @${REINPLACE_CMD} -e 's|%%PTHREAD_CFLAGS%%|${PTREAD_CFLAGS}|g ; \ + s|%%PTHREAD_LIBS%%|${PTHREAD_LIBS}|g' ${WRKSRC}/src/bin/cints/Makefile.in + @${REINPLACE_CMD} -e 's|%%PTHREAD_CFLAGS%%|${PTREAD_CFLAGS}|g ; \ + s|%%PTHREAD_LIBS%%|${PTHREAD_LIBS}|g' ${WRKSRC}/src/bin/detci/Makefile.in + +MAKE_ENV+= SCRATCH=${WRKSRC}/tmp + +do-build: + @(cd ${WRKSRC} ; ${SETENV} ${MAKE_ENV} ${GMAKE}) + +do-install: + @(cd ${WRKSRC} ; ${SETENV} ${MAKE_ENV} ${GMAKE} install) +.if !defined(NOPORTDOCS) + @${MKDIR} ${PREFIX}/share/doc/psi3 + @${TAR} cf - -C ${WRKSRC}/tmpdoc/man . | ${TAR} xf - -C ${PREFIX}/man + @${TAR} cf - -C ${WRKSRC}/tmpdoc/html . | ${TAR} xf - -C ${PREFIX}/share/doc/psi3 + @${TAR} cf - -C ${WRKSRC}/tmpdoc/txt . | ${TAR} xf - -C ${PREFIX}/share/doc/psi3 +.endif + @${MKDIR} ${PREFIX}/share/examples/psi3 + @${TAR} cf - -C ${WRKSRC}/tests . | ${TAR} xf - -C ${PREFIX}/share/examples/psi3 + +.include <bsd.port.mk> diff --git a/science/psi3/distinfo b/science/psi3/distinfo new file mode 100644 index 0000000..11e3804 --- /dev/null +++ b/science/psi3/distinfo @@ -0,0 +1,2 @@ +MD5 (psi-3.2.0.tar.bz2) = 76a495bc8e7bb6b70cb80440800ddc6d +SIZE (psi-3.2.0.tar.bz2) = 2052847 diff --git a/science/psi3/files/patch-configure.in b/science/psi3/files/patch-configure.in new file mode 100644 index 0000000..fd90091 --- /dev/null +++ b/science/psi3/files/patch-configure.in @@ -0,0 +1,23 @@ +--- configure.in.orig Thu Jan 1 05:22:57 2004 ++++ configure.in Fri Mar 19 17:15:40 2004 +@@ -25,7 +25,7 @@ + AC_PREFIX_DEFAULT(/usr/local/psi) + + incdir=$includedir +-docdir='$(prefix)/doc' ++docdir='%%TMPDOC%%' + mandir='$(docdir)/man' + txtdir='$(docdir)/txt' + htmldir='$(docdir)/html' +@@ -506,6 +506,11 @@ + fi + ;; + esac ++# from ports ++FOPT="%%FFLAGS%%" ++COPT="%%CFLAGS%%" ++CXXOPT="%%CXXFLAGS%%" ++ + AC_MSG_RESULT([C optimization flags: $COPT]) + AC_MSG_RESULT([C++ optimization flags: $CXXOPT]) + diff --git a/science/psi3/files/patch-src+bin+cints+Makefile.in b/science/psi3/files/patch-src+bin+cints+Makefile.in new file mode 100644 index 0000000..73ecdd3 --- /dev/null +++ b/science/psi3/files/patch-src+bin+cints+Makefile.in @@ -0,0 +1,23 @@ +--- src/bin/cints/Makefile.in.old Thu Mar 18 22:20:26 2004 ++++ src/bin/cints/Makefile.in Thu Mar 18 22:41:41 2004 +@@ -92,17 +92,17 @@ + + #Need do remove -DAIX because I have a variable named AIX + CDEF_NOAIX = $(CDEF:-DAIX=) +-CFLAGS = $(CDBG) $(COPT) $(CDEF_NOAIX) $(COTH) $(CINC) ++CFLAGS = $(CDBG) $(COPT) $(CDEF_NOAIX) $(COTH) $(CINC) %%PTHREAD_CFLAGS%% + CINC += -I$(srcdir) $(DIRS:%=-I$(srcdir)/%) + CDEF += $(OPTIONS) + + CXXDEF_NOAIX = $(CXXDEF:-DAIX=) +-CXXFLAGS = $(CXXDBG) $(CXXOPT) $(CXXDEF_NOAIX) $(CXXOTH) $(CXXINC) ++CXXFLAGS = $(CXXDBG) $(CXXOPT) $(CXXDEF_NOAIX) $(CXXOTH) $(CXXINC) %%PTHREAD_CFLAGS%% + CXXINC += -I$(srcdir) $(DIRS:%=-I$(srcdir)/%) + CXXDEF += $(OPTIONS) + + LD = $(CXX) +-LDLIBS += $(BLAS) -lpthread ++LDLIBS += $(BLAS) %%PTHREAD_LIBS%% + PSILIBS = -lPSI_qt -lPSI_chkpt $(INTLIBS) -lPSI_iwl \ + -lPSI_psio -lPSI_ciomr -lPSI_ipv1 + ifeq ($(findstring CC,$(SUBDIRS)),CC) diff --git a/science/psi3/files/patch-src+bin+detci+Makefile.in b/science/psi3/files/patch-src+bin+detci+Makefile.in new file mode 100644 index 0000000..bc29d1d --- /dev/null +++ b/science/psi3/files/patch-src+bin+detci+Makefile.in @@ -0,0 +1,13 @@ +--- src/bin/detci/Makefile.in.old Thu Mar 18 22:48:57 2004 ++++ src/bin/detci/Makefile.in Thu Mar 18 22:50:12 2004 +@@ -4,7 +4,9 @@ + include ../MakeVars + + LD = $(CXX) +-LDLIBS += $(BLAS) -lpthread ++LDLIBS += $(BLAS) %%PTHREAD_LIBS%% ++COPT += %%PTHREAD_CFLAGS%% ++CXXOPT += %%PTHREAD_CFLAGS%% + + PSILIBS = libPSI_qt.a libPSI_chkpt.a libPSI_iwl.a libPSI_psio.a libPSI_ciomr.a \ + libPSI_psio.a libPSI_ipv1.a diff --git a/science/psi3/files/patch-src+util+tocprint+Makefile.in b/science/psi3/files/patch-src+util+tocprint+Makefile.in new file mode 100644 index 0000000..9539801 --- /dev/null +++ b/science/psi3/files/patch-src+util+tocprint+Makefile.in @@ -0,0 +1,11 @@ +--- src/util/tocprint/Makefile.in.org Fri Mar 19 17:32:31 2004 ++++ src/util/tocprint/Makefile.in Fri Mar 19 17:33:46 2004 +@@ -18,4 +18,4 @@ + + install_man:: tocprint.1 + $(MKDIRS) $(mandir)/man1 +- $(INSTALL_PROGRAM) $(srcdir)/tocprint.1 $(mandir)/man1 ++ $(INSTALL_INCLUDE) $^ $(mandir)/man1 + + +
\ No newline at end of file diff --git a/science/psi3/pkg-descr b/science/psi3/pkg-descr new file mode 100644 index 0000000..da9cce6 --- /dev/null +++ b/science/psi3/pkg-descr @@ -0,0 +1,21 @@ +The PSI3 suite of quantum chemical programs is designed for efficient, +high-accuracy calculations of properties of small to medium-sized molecules. +The package's current capabilities include a variety of Hartree-Fock, +coupled cluster, complete-active-space self-consistent-field, and +multi-reference configuration interaction models. Molecular point-group +symmetry is utilized throughout to maximize efficiency. + + * Arbitrarily high angular momentum levels in integrals + and derivative integrals. (Up to k-type functions have been tested.) + * Coupled cluster methods including CCSD and CCSD(T) with + RHF, ROHF, UHF, and Brueckner orbitals. + * Determinant-based CI including CASSCF, RAS-CI, and Full CI. + * Multithreaded integral-direct SCF, MP2, and MP2-R12. + * Excited state methods: CIS, CIS(D), RPA, and EOM-CCSD. + * Analytic energy gradients for CCSD with RHF, ROHF, and UHF orbitals. + * Coupled cluster linear response methods for static and + dynamic polarizabilities and optical rotation. + * Diagonal Born-Oppenheimer correction (DBOC) for + RHF, ROHF, UHF, and CI wave functions. + +WWW: http://www.psicode.org/ diff --git a/science/psi3/pkg-plist b/science/psi3/pkg-plist new file mode 100644 index 0000000..19d2d05 --- /dev/null +++ b/science/psi3/pkg-plist @@ -0,0 +1,513 @@ +bin/ccdensity +bin/ccenergy +bin/cceom +bin/cceom-d +bin/cchbar +bin/cclambda +bin/ccresponse +bin/ccsort +bin/cctriples +bin/cints +bin/cis +bin/clag +bin/cphf +bin/cscf +bin/dboc +bin/detcas +bin/detcasman +bin/detci +bin/extrema +bin/geom +bin/input +bin/localize +bin/mocube +bin/mp2 +bin/mp2r12 +bin/oeprop +bin/optking +bin/psi2molden +bin/psi3 +bin/psiclean +bin/response +bin/stable +bin/tocprint +bin/transqt +include/ccfiles.h +include/chkpt_params.h +include/libbasis/basisset.h +include/libbasis/combinate.h +include/libbasis/gnorm.h +include/libbasis/osrecur.h +include/libbasis/overlap.h +include/libbasis/rotation.h +include/libbasis/shell.h +include/libchkpt/chkpt.h +include/libciomr/iomrparam.h +include/libciomr/libciomr.h +include/libderiv/libderiv.h +include/libdpd/dpd.h +include/libint/hrr_header.h +include/libint/libint.h +include/libint/vrr_header.h +include/libipv1/ip_alloc.gbl +include/libipv1/ip_cwk.gbl +include/libipv1/ip_data.gbl +include/libipv1/ip_error.gbl +include/libipv1/ip_error.h +include/libipv1/ip_global.h +include/libipv1/ip_karray.gbl +include/libipv1/ip_lib.h +include/libipv1/ip_print.gbl +include/libipv1/ip_read.gbl +include/libipv1/ip_types.h +include/libipv1/scan.gbl +include/libipv1/tmpl.h +include/libipv1/y.tab.gbl +include/libiwl/iwl.h +include/libpsio/psio.gbl +include/libpsio/psio.h +include/libqt/qt.h +include/libr12/libr12.h +include/masses.h +include/physconst.h +include/psifiles.h +include/psitypes.h +include/rgb.h +include/symmetry.h +include/vdw_radii.h +lib/libPSI_basis.a +lib/libPSI_chkpt.a +lib/libPSI_ciomr.a +lib/libPSI_deriv.a +lib/libPSI_dpd.a +lib/libPSI_int.a +lib/libPSI_ipv1.a +lib/libPSI_iwl.a +lib/libPSI_psio.a +lib/libPSI_qt.a +lib/libPSI_r12.a +@dirrm include/libr12 +@dirrm include/libqt +@dirrm include/libpsio +@dirrm include/libiwl +@dirrm include/libipv1 +@dirrm include/libint +@dirrm include/libdpd +@dirrm include/libderiv +@dirrm include/libciomr +@dirrm include/libchkpt +@dirrm include/libbasis +%%PORTDOCS%%share/psi3/pbasis.dat +%%PORTDOCS%%share/psi3/psi.dat +%%PORTDOCS%%share/doc/psi3/libpsio.html +%%PORTDOCS%%share/doc/psi3/libdpd.html +%%PORTDOCS%%share/doc/psi3/cints.html +%%PORTDOCS%%share/doc/psi3/CINTS/commandline.html +%%PORTDOCS%%share/doc/psi3/CINTS/compile.html +%%PORTDOCS%%share/doc/psi3/CINTS/description.html +%%PORTDOCS%%share/doc/psi3/CINTS/examples.html +%%PORTDOCS%%share/doc/psi3/CINTS/home.html +%%PORTDOCS%%share/doc/psi3/CINTS/keywords.html +%%PORTDOCS%%share/doc/psi3/CINTS/references.html +%%PORTDOCS%%share/doc/psi3/CINTS/toc.html +%%PORTDOCS%%share/doc/psi3/libqt.txt +%%PORTDOCS%%share/doc/psi3/libiwl.txt +%%PORTDOCS%%@dirrm share/doc/psi3/CINTS +%%PORTDOCS%%@dirrm share/doc/psi3 +%%EXAMPLESDIR%%/MakeRules.in +%%EXAMPLESDIR%%/INDEX +%%EXAMPLESDIR%%/Basis_Tests/Benchmarks +%%EXAMPLESDIR%%/Basis_Tests/input.dat +%%EXAMPLESDIR%%/Basis_Tests/psi_test.pl +%%EXAMPLESDIR%%/Basis_Tests/standard.input +%%EXAMPLESDIR%%/MakeVars.in +%%EXAMPLESDIR%%/Makefile.in +%%EXAMPLESDIR%%/driver.test.pl +%%EXAMPLESDIR%%/psitest.pl +%%EXAMPLESDIR%%/runtest.pl.in +%%EXAMPLESDIR%%/casscf-sp/Makefile.in +%%EXAMPLESDIR%%/casscf-sp/casscf-sp.test.pl 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%%EXAMPLESDIR%%/scf-freq-symm-numer +@dirrm %%EXAMPLESDIR%%/scf-freq-numer +@dirrm %%EXAMPLESDIR%%/scf-freq +@dirrm %%EXAMPLESDIR%%/rohf-stab +@dirrm %%EXAMPLESDIR%%/rhf-stab +@dirrm %%EXAMPLESDIR%%/rhf-oeprop +@dirrm %%EXAMPLESDIR%%/psi_start +@dirrm %%EXAMPLESDIR%%/mp2r12-sp1 +@dirrm %%EXAMPLESDIR%%/mp2-sp +@dirrm %%EXAMPLESDIR%%/mp2-opt-numer +@dirrm %%EXAMPLESDIR%%/mp2-oeprop +@dirrm %%EXAMPLESDIR%%/mp2-direct-sp +@dirrm %%EXAMPLESDIR%%/extrema-zmat +@dirrm %%EXAMPLESDIR%%/extrema-deloc +@dirrm %%EXAMPLESDIR%%/dboc-uhf1 +@dirrm %%EXAMPLESDIR%%/dboc-rohf1 +@dirrm %%EXAMPLESDIR%%/dboc-rocisd1 +@dirrm %%EXAMPLESDIR%%/dboc-rhf1 +@dirrm %%EXAMPLESDIR%%/dboc-rcisd1 +@dirrm %%EXAMPLESDIR%%/cisd-sp +@dirrm %%EXAMPLESDIR%%/cisd-opt-numer +@dirrm %%EXAMPLESDIR%%/cis-sp +@dirrm %%EXAMPLESDIR%%/cc9 +@dirrm %%EXAMPLESDIR%%/cc8 +@dirrm %%EXAMPLESDIR%%/cc7 +@dirrm %%EXAMPLESDIR%%/cc6 +@dirrm %%EXAMPLESDIR%%/cc5 +@dirrm %%EXAMPLESDIR%%/cc4 +@dirrm %%EXAMPLESDIR%%/cc3 +@dirrm %%EXAMPLESDIR%%/cc2 +@dirrm %%EXAMPLESDIR%%/cc19 +@dirrm %%EXAMPLESDIR%%/cc18 +@dirrm %%EXAMPLESDIR%%/cc17 +@dirrm %%EXAMPLESDIR%%/cc16 +@dirrm %%EXAMPLESDIR%%/cc15 +@dirrm %%EXAMPLESDIR%%/cc14 +@dirrm %%EXAMPLESDIR%%/cc13 +@dirrm %%EXAMPLESDIR%%/cc12 +@dirrm %%EXAMPLESDIR%%/cc11 +@dirrm %%EXAMPLESDIR%%/cc10 +@dirrm %%EXAMPLESDIR%%/cc1 +@dirrm %%EXAMPLESDIR%%/casscf-sp +@dirrm %%EXAMPLESDIR%%/Basis_Tests +@dirrm %%EXAMPLESDIR%% |
