From 4f2d7949f03e1c198bc888f2d05f421d35c57e21 Mon Sep 17 00:00:00 2001 From: V3n3RiX Date: Mon, 9 Oct 2017 18:53:29 +0100 Subject: reinit the tree, so we can have metadata --- sci-chemistry/mpqc/Manifest | 13 ++ .../mpqc/files/mpqc-2.3.1-as-needed.patch | 163 +++++++++++++++++++++ sci-chemistry/mpqc/files/mpqc-2.3.1-blas.patch | 55 +++++++ .../mpqc/files/mpqc-2.3.1-respect-ldflags.patch | 25 ++++ .../mpqc/files/mpqc-2.3.1-test-failure-hack.patch | 11 ++ .../mpqc/files/mpqc-2.3.1-wformat-security.patch | 71 +++++++++ sci-chemistry/mpqc/metadata.xml | 11 ++ sci-chemistry/mpqc/mpqc-2.3.1-r1.ebuild | 92 ++++++++++++ sci-chemistry/mpqc/mpqc-2.3.1-r2.ebuild | 102 +++++++++++++ sci-chemistry/mpqc/mpqc-2.3.1-r3.ebuild | 106 ++++++++++++++ sci-chemistry/mpqc/mpqc-2.3.1-r4.ebuild | 105 +++++++++++++ 11 files changed, 754 insertions(+) create mode 100644 sci-chemistry/mpqc/Manifest create mode 100644 sci-chemistry/mpqc/files/mpqc-2.3.1-as-needed.patch create mode 100644 sci-chemistry/mpqc/files/mpqc-2.3.1-blas.patch create mode 100644 sci-chemistry/mpqc/files/mpqc-2.3.1-respect-ldflags.patch create mode 100644 sci-chemistry/mpqc/files/mpqc-2.3.1-test-failure-hack.patch create mode 100644 sci-chemistry/mpqc/files/mpqc-2.3.1-wformat-security.patch create mode 100644 sci-chemistry/mpqc/metadata.xml create mode 100644 sci-chemistry/mpqc/mpqc-2.3.1-r1.ebuild create mode 100644 sci-chemistry/mpqc/mpqc-2.3.1-r2.ebuild create mode 100644 sci-chemistry/mpqc/mpqc-2.3.1-r3.ebuild create mode 100644 sci-chemistry/mpqc/mpqc-2.3.1-r4.ebuild (limited to 'sci-chemistry/mpqc') diff --git a/sci-chemistry/mpqc/Manifest b/sci-chemistry/mpqc/Manifest new file mode 100644 index 000000000000..9b9a19f04580 --- /dev/null +++ b/sci-chemistry/mpqc/Manifest @@ -0,0 +1,13 @@ +AUX mpqc-2.3.1-as-needed.patch 6101 SHA256 5ed64fad86561612bf03678f6f3e780099f5bd393f0b5c20622fa7789ac23845 SHA512 b5e0398ebd3528059eff4c477a39cb8f76933cb0ab3ed3a4a054ab595d8fb171f9962e49601588eb880c4b418b0e91bfd25341a075f6e36328277a9ca9a68142 WHIRLPOOL fbb6a0264edfeb8828b4b37ae9bd4584a3bc183da10c6f71f72f33d0c79154d4a236189f061c28eaf4fe599d37ce49b66a6902909500dbb72eea32b7ea8641d6 +AUX mpqc-2.3.1-blas.patch 1917 SHA256 aa378d4baf693fa28260ade19a0ec6b583692b9735ac43f4357168a2c9f18c52 SHA512 33000fbd0d9ea2ddbfcfee997f27e71c43fb4128c5e9f5ae79cb7c5fc9ed3bd787a86b0e9efbb1842d6f962b643deadb8fa8498b870bef6268cddc5455d8fb07 WHIRLPOOL dac2f253a6742f0ddddac32fc0478229f7e6e43a916373823499b22d0d830315992dd2ed1a16bd664b4ba90f2c37bf28015e44ae7db60af766b37a928eef9438 +AUX mpqc-2.3.1-respect-ldflags.patch 666 SHA256 3f50b2e3a0038b7d4fc8f98eb375f794f37164a69edf6d7a767b0146e20481ca SHA512 84618392ab07884a09ec197a86c6ca26c298bb73d9c5a8a4f641a875d61f77a7d05494a7d0f4c8eef8cac742e5e4f1ebef99c333066a2fe8bd23e467f7918b56 WHIRLPOOL 4eb8cbbee7f77d438c0fe411030d04fbf55b266619154c3028810bd4daa27389f84a535a1ec0eeffeb8f7bc826b6e7346a899c561c2f42092b266764a3f2d613 +AUX mpqc-2.3.1-test-failure-hack.patch 543 SHA256 af5ae5f76916cbfe1a94981f94a30b373188de60ea19cc3d677d82c71412e503 SHA512 ae626fd6b723f6089b4cf6c2866863ab622aded5636735475cc2d85450b3753bc1cd3168ae1dcb49a579c4a15103cc64256c96eb12b52fcf0599e12bbdacfbc9 WHIRLPOOL 805f603220dd5a1fb8b2a59fe3fe543bbee028503e218e9be031b06657825e103ec19514681803e2a9945547190b4903d8fb6b683fa79858ec93bb751a51dae7 +AUX mpqc-2.3.1-wformat-security.patch 2284 SHA256 06bd711b6826a7005f35413b8686692d163fdaa16d4d93105e178ca7cdde61cb SHA512 22b30cc10f64ff96d027d2727643a3f3bfb08315f33996dfd8b9a28e0dcb9bee2d07cf1d8eead0df22be3117206737a52e350e7dfcfa07d381086610a6b94595 WHIRLPOOL 3d5f5349c16fb41ece48d4f308d9b8b9256276004296539c536ac20eb098c85063284c53626dcd6c94db18038b976020779b8439080a12c4e91f46ceb0b58b67 +DIST mpqc-2.3.1.tar.bz2 2521392 SHA256 18f162ca9cb8b3b05372b0ec3d02b4b8a4a7aabfc7b2abead350ddef8f048ecc SHA512 34f24f72c6c0024e72d47c7fd17927ca2a88020b30d22a791954fbc933f67ed6dd6741ee8a80ddd4fdb007f1a357b5f5ea7fc284cab85474bf60e9f29aaaa747 WHIRLPOOL 504e5be36673b85494866b8a09588964dd9b352208c4d08a1365cbc06b39dfe91dc6050a0e16cbd713b43b3e92d86cbe40f53a44a644f224e84340dd065e54ab +EBUILD mpqc-2.3.1-r1.ebuild 2267 SHA256 6506dbdef23964ea9f24a2e156164e85298c1874f987b8e246a39a535e5d071f SHA512 4b191021570bd3f29e58e76fdd63a0c25a6eed87160df189d8fbe202b4fb1f0dc4c63aba0c5500e87ab39c8a018eefda25252560bf6e1acd4ad29fe3a2c504e1 WHIRLPOOL 0cc3689c01ed2b3cbaeeb4ae84ce89f5ee89fdd71b3e9ff28cbedf346621ed04f1e5fbfb9ab4cc32b970ed1795e0e5a2c24eaf9051d95bb97e58e21838e73528 +EBUILD mpqc-2.3.1-r2.ebuild 2471 SHA256 efff831c662c454a9636fe0d5f78c0d170432095d3596ce7f07deb278bbf4ed6 SHA512 c87973d00b02822c0966151fc61c113430ed51ce4f9c048173163b77928fbc4ca4f664ad46d48455c33c7307835173ce1609197286441d4ff329dcdbacab4f16 WHIRLPOOL 8013ec8e71cc02106de3d0a208a675fc7b92dc08a8d8751f846d9c1ba5baf3f335238f3c2b661c55a429b5b7eb310111ffa58f681f07c2adb062924117311d41 +EBUILD mpqc-2.3.1-r3.ebuild 2481 SHA256 2497afa68929a74fdca3a52072160aa5a3a9aa5fb809776ffb3875f948dc8589 SHA512 e169bc991e917b036ae715d2a08c8ee013c585a4607f16c70edaf8910ff577a3b8325b10d8ae0d59bf653ecee2a1c897364338c7da925683c1b30f8e50b87826 WHIRLPOOL c86a28ed32255564a2358b7b2b2cb45baecd407a71b3ae7bba504417f6548e3438d3f90b0c4767c75e611de48bdb4c7ec6210ebf1d7e89bae90723358984f19a +EBUILD mpqc-2.3.1-r4.ebuild 2418 SHA256 8cd6442e69e1cd62f72a4a0a972fd8a58b0e838d4426a93583472861a075b4b4 SHA512 41e91bcdc68613f53a712cb9235c3b0783f3d841395594c8f7bc90211cb80d30981b9d0c4290906cee52269e3486560576b5f09a836ccf5ccb96cc2bae7db512 WHIRLPOOL db015cca4a425cec85a4d2540be31651ab6b8815dd3f2093f442e44ba244624726c2e756b06027c4345c4de19628fa524e23805a945a00c8487cee5c180a6488 +MISC ChangeLog 2952 SHA256 6e66605b423223a440402845c8147aa2ebaad03e0193d8738ce1f074c88d79ec SHA512 5c6de88602f63c761449d183287e438da3de499b385f911605f64016e89be03b3ec1f063b164876b3c70deacfa8ac16f49e0bb39d091f28cf6f4b1d3e85f23ea WHIRLPOOL 50fa63b4ebdd65317cef8dd13dbb114fe812cad88ffcece584a69dfbd03311de99bb0788e255178906eb9e866320a8b2891fc18ce4c83caca82ef990c57188e2 +MISC ChangeLog-2015 6335 SHA256 9fe0fb0fad3594ee2b41da0110f535bb393eb2e0f129d81782dfe8b3e6dead46 SHA512 e149639826e0ff880451cb491a32bab0658e7533ba87d7a741129387fc9acb4ba1e29293a30c4422543682ad9fc36b54154d74ac8b19d137cc10f781ba268e1a WHIRLPOOL 7fac8b7a397bf67bc89cf9bcae07e9c298445b28acc2c476142dab596217528d4d07dee502a6ea602faf4e336b8c41bd3ad3c7612711c515a67d0763d5dd2ba4 +MISC metadata.xml 349 SHA256 90739186c623452754368d506945352b925a4caa6b847262d074fe0d1ab61358 SHA512 4cdfca1b779b107326bdc77fd120008a4daa7da9b93ed3f783e95637796545b95c04477786633856f3d3e1656339db042953d3b2644a18cc25a2b1dc91dc80c6 WHIRLPOOL af33ef21a05f9d9e120fd32b7108a17f70378cde85f4eceb476112681bebb0578fd12896329408207974904f7342bc4ea30da3aabdee0e17ba289a4f4ed1dd84 diff --git a/sci-chemistry/mpqc/files/mpqc-2.3.1-as-needed.patch b/sci-chemistry/mpqc/files/mpqc-2.3.1-as-needed.patch new file mode 100644 index 000000000000..a917c0aaff70 --- /dev/null +++ b/sci-chemistry/mpqc/files/mpqc-2.3.1-as-needed.patch @@ -0,0 +1,163 @@ +--- mpqc-2.3.1.orig/src/lib/chemistry/molecule/Makefile 2005-05-26 08:00:29.000000000 +0200 ++++ mpqc-2.3.1/src/lib/chemistry/molecule/Makefile 2010-02-13 14:28:46.514285918 +0100 +@@ -66,6 +66,12 @@ + interface:: $(DEPENDINCLUDE) + + LIBS = $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h) ++LIBADD = $(SRCDIR)/$(TOPDIR)/lib/libSCcontainer.la \ ++ $(SRCDIR)/$(TOPDIR)/lib/libSCclass.la \ ++ $(SRCDIR)/$(TOPDIR)/lib/libSCkeyval.la \ ++ $(SRCDIR)/$(TOPDIR)/lib/libSCoptimize.la \ ++ $(SRCDIR)/$(TOPDIR)/lib/libSCscmat.la \ ++ $(SRCDIR)/$(TOPDIR)/lib/libSCsymmetry.la + + LD = $(CXX) + +--- mpqc-2.3.1.orig/src/lib/chemistry/qc/wfn/Makefile 2004-06-12 06:50:35.000000000 +0200 ++++ mpqc-2.3.1/src/lib/chemistry/qc/wfn/Makefile 2010-02-13 14:20:06.911896080 +0100 +@@ -48,6 +48,12 @@ + + LIBS = $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/../dft/LIBS.h) + ++LIBADD = $(SRCDIR)/$(TOPDIR)/lib/libSCisosurf.la \ ++ $(SRCDIR)/$(TOPDIR)/lib/libSCsolvent.la \ ++ $(SRCDIR)/$(TOPDIR)/lib/libSCbasis.la \ ++ $(SRCDIR)/$(TOPDIR)/lib/libSCdft.la \ ++ $(SRCDIR)/$(TOPDIR)/lib/libSCintv3.la ++ + wfntest:: wfntest.$(OBJSUF) $(LIBS) + $(LTLINK) $(CXX) $(LDFLAGS) -o wfntest $^ $(SYSLIBS) $(LTLINKBINOPTS) + +--- mpqc-2.3.1.orig/src/lib/chemistry/qc/intv3/Makefile 2002-04-04 01:08:04.000000000 +0200 ++++ mpqc-2.3.1/src/lib/chemistry/qc/intv3/Makefile 2010-02-13 14:04:15.393432311 +0100 +@@ -52,6 +52,8 @@ + LIBOBJ = $(LIBSRC:%.c=%.$(OBJSUF)) + LIBOBJ := $(LIBOBJ:%.cc=%.$(OBJSUF)) + ++LIBADD = $(SRCDIR)/$(TOPDIR)/lib/libSCoint3.la ++ + DISTFILES = $(TESTCSRC) $(INC) atoms.sgen Makefile LIBS.h + + DEPENDINCLUDE = $(INC) $(GENINC) $(SGENINC) +--- mpqc-2.3.1.orig/src/lib/chemistry/qc/mbpt/Makefile 2005-07-07 17:54:05.000000000 +0200 ++++ mpqc-2.3.1/src/lib/chemistry/qc/mbpt/Makefile 2010-02-13 14:12:38.975370147 +0100 +@@ -44,6 +44,7 @@ + CSRCS = bzerofast.c + + LIBOBJ= $(CXXSRCS:%.cc=%.$(OBJSUF)) $(CSRCS:%.c=%.$(OBJSUF)) ++LIBADD= $(SRCDIR)/$(TOPDIR)/lib/libSCsymmetry.la + + default:: $(DEPENDINCLUDE) + +--- mpqc-2.3.1.orig/src/lib/chemistry/qc/basis/Makefile 2004-02-11 01:24:43.000000000 +0100 ++++ mpqc-2.3.1/src/lib/chemistry/qc/basis/Makefile 2010-02-13 14:04:15.395432868 +0100 +@@ -59,6 +59,7 @@ + DISTFILES = $(CXXSRC) $(INC) Makefile $(TESTSRC) $(TESTFILES) + + LIBOBJ= $(CXXSRC:%.cc=%.$(OBJSUF)) ++LIBADD = $(SYSLIBS) + + default:: $(DEPENDINCLUDE) + +--- mpqc-2.3.1.orig/src/lib/math/scmat/Makefile 2003-09-16 17:07:03.000000000 +0200 ++++ mpqc-2.3.1/src/lib/math/scmat/Makefile 2010-02-13 14:27:36.028370446 +0100 +@@ -75,6 +75,8 @@ + DISTFILES = $(CXXSRC) $(INC) scmat.h $(WEBSRC) Makefile LIBS.h \ + $(TESTSRC) $(TESTFILES) + ++LIBADD = $(SRCDIR)/$(TOPDIR)/lib/libSCgroup.la $(SYSLIBS) ++ + LIBS = $(shell $(LISTLIBS) $(INCLUDE) $(SRCDIR)/LIBS.h) + + matrixtest: +--- mpqc-2.3.1.orig/src/lib/util/class/Makefile 2005-05-26 08:00:49.000000000 +0200 ++++ mpqc-2.3.1/src/lib/util/class/Makefile 2010-02-13 14:04:15.396433004 +0100 +@@ -41,6 +41,7 @@ + + BIN_OR_LIB = LIB + TARGET_TO_MAKE = libSCclass ++LIBADD = $(SYSLIBS) + + TESTCXXSRC = classtest.cc scextest.cc + DISTFILES = $(CXXSRC) $(INC) Makefile LIBS.h $(TESTCXXSRC) +--- mpqc-2.3.1.orig/src/lib/util/state/Makefile 2005-05-26 08:00:51.000000000 +0200 ++++ mpqc-2.3.1/src/lib/util/state/Makefile 2010-02-13 14:22:06.302369965 +0100 +@@ -50,6 +50,7 @@ + + BIN_OR_LIB = LIB + TARGET_TO_MAKE = libSCstate ++LIBADD = $(SRCDIR)/$(TOPDIR)/lib/libSCkeyval.la + + default:: $(DEPENDINCLUDE) + +--- mpqc-2.3.1.orig/src/lib/util/group/Makefile 2005-07-30 02:30:18.000000000 +0200 ++++ mpqc-2.3.1/src/lib/util/group/Makefile 2010-02-13 14:21:38.582370124 +0100 +@@ -61,6 +61,7 @@ + + BIN_OR_LIB = LIB + TARGET_TO_MAKE = libSCgroup ++LIBADD = $(SRCDIR)/$(TOPDIR)/lib/libSCkeyval.la + + TESTCXXSRC = pooltest.cc messtest.cc rnglocktest.cc thrtest.cc prttest.cc + DISTFILES = $(REQUIREDCXXSRC) $(OPTIONALCXXSRC) $(INC) \ +--- mpqc-2.3.1.orig/src/lib/util/Makefile 2001-08-07 00:29:56.000000000 +0200 ++++ mpqc-2.3.1/src/lib/util/Makefile 2010-02-13 14:40:23.611369920 +0100 +@@ -5,7 +5,7 @@ + + include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile + +-SUBDIRS = options ref container class state misc keyval group render ++SUBDIRS = options keyval ref container class state misc group render + + include $(SRCDIR)/$(TOPDIR)/lib/GlobalSubDirs + +--- mpqc-2.3.1.orig/lib/GlobalRules 2010-02-13 19:47:19.019432588 +0100 ++++ mpqc-2.3.1/lib/GlobalRules 2010-02-13 19:47:57.760370198 +0100 +@@ -75,7 +75,7 @@ + $(RANLIB) $@ + + $(TOPDIR)/lib/$(TARGET_TO_MAKE).la: $(LIBOBJ) +- $(LTLINK) $(CXX) -o $@ $^ $(wildcard $(TMPLREPO)/*.o) $(LTLINKLIBOPTS) ++ $(LTLINK) $(CXX) $(LDFLAGS) -o $@ $^ $(wildcard $(TMPLREPO)/*.o) $(LTLINKLIBOPTS) $(LIBADD) + + else + +@@ -104,7 +104,7 @@ + endif + + $(TOPDIR)/lib/$(TARGET_TO_MAKE).la: $(LIBOBJ) +- $(LTLINK) $(CXX) -o $@ $^ $(LTLINKLIBOPTS) ++ $(LTLINK) $(CXX) $(LDFLAGS) -o $@ $^ $(LTLINKLIBOPTS) $(LIBADD) + + endif + +--- mpqc-2.3.1.orig/doc/devsamp/Makefile 2004-04-28 22:45:14.000000000 +0200 ++++ mpqc-2.3.1/doc/devsamp/Makefile 2010-02-13 19:58:56.958452043 +0100 +@@ -9,4 +9,4 @@ + LTLINKBINOPTS := $(shell $(SCCONFIG) --ltlinkbinopts) + + mp2: mp2.o +- $(LTLINK) $(CXX) $(CXXFLAGS) -o $@ $^ -L$(LIBDIR) -lmpqc $(LIBS) $(LTLINKBINOPTS) ++ $(LTLINK) $(CXX) $(LDFLAGS) $(CXXFLAGS) -o $@ $^ -L$(LIBDIR) -lmpqc $(LIBS) $(LTLINKBINOPTS) +--- mpqc-2.3.1.orig/src/bin/mpqc/Makefile 2005-07-28 18:57:47.000000000 +0200 ++++ mpqc-2.3.1/src/bin/mpqc/Makefile 2010-02-13 19:57:40.484216235 +0100 +@@ -82,7 +82,7 @@ + $(RANLIB) $@ + + $(TOPDIR)/lib/libmpqc.la: $(BINOBJ) +- $(LTLINK) $(CXX) -o $@ $^ $(LTLINKLIBOPTS) ++ $(LTLINK) $(CXX) $(LDFLAGS) -o $@ $^ $(LTLINKLIBOPTS) + + install_devel:: $(TOPDIR)/lib/libmpqc.$(LIBSUF) + $(INSTALL) $(INSTALLDIROPT) $(installroot)$(libdir) +--- mpqc-2.3.1.orig/src/lib/chemistry/qc/Makefile.orig 2010-06-18 18:09:58.192621760 +0000 ++++ mpqc-2.3.1/src/lib/chemistry/qc/Makefile 2010-06-18 18:10:10.350261767 +0000 +@@ -33,7 +33,7 @@ + include $(SRCDIR)/$(TOPDIR)/lib/GlobalMakefile + include $(TOPDIR)/lib/Makedirlist + +-SUBDIRS = basis oint3 intv3 wfn scf dft mbpt ++SUBDIRS = basis oint3 intv3 dft wfn scf mbpt + ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_PSI),yes) + SUBDIRS := $(SUBDIRS) psi + endif diff --git a/sci-chemistry/mpqc/files/mpqc-2.3.1-blas.patch b/sci-chemistry/mpqc/files/mpqc-2.3.1-blas.patch new file mode 100644 index 000000000000..b99c82fb71da --- /dev/null +++ b/sci-chemistry/mpqc/files/mpqc-2.3.1-blas.patch @@ -0,0 +1,55 @@ + configure.in | 36 +++--------------------------------- + 1 files changed, 3 insertions(+), 33 deletions(-) + +diff --git a/configure.in b/configure.in +index ee82977..caae1f9 100644 +--- a/configure.in ++++ b/configure.in +@@ -1487,44 +1487,14 @@ AC_LANG_CPLUSPLUS + LIBSSAV="$LIBS" + LIBS="$LIBSSAV $FLIBS" + +-LIBBLAS="" +-F77_DGEMM=`$PERL $srcdir/bin/mkf77sym.pl.in -method $F77_SYMBOLS DAXPY` +-AC_CHECK_FUNC($F77_DGEMM,HAVE_BLAS=yes,[ +- AC_CHECK_LIB(essl,$F77_DGEMM,[HAVE_BLAS=yes;LIBBLAS="-lessl"], +- AC_CHECK_LIB(blas,$F77_DGEMM,[HAVE_BLAS=yes;LIBBLAS="-lblas"]) +- )] +-) +-if test X$HAVE_BLAS != Xyes; then +- LIBSSAV2="$LIBS" +- LIBS="-latlas $LIBS" +- AC_CHECK_LIB(f77blas,$F77_DGEMM,[HAVE_BLAS=yes;LIBBLAS="-lf77blas -latlas"], +- LIBS="$LIBSSAV2") +-fi +-AC_SUBST(HAVE_BLAS) +-if test X$HAVE_BLAS != Xyes; then +- echo "WARNING: Could not link to the BLAS library. It can be obtained at" +- echo "http://www.netlib.org/blas. Use --with-libdirs and/or --with-libs" +- echo "to specify the name of the library." +- AC_MSG_ERROR([BLAS is required to complete the build]) +-fi ++PKG_CHECK_MODULES([BLAS], [blas], [LIBBLAS="${BLAS_LIBS}"]) + + LIBS="$LIBSSAV $LIBBLAS $FLIBS" + +-LIBLAPACK="" +-F77_DGESVD=`$PERL $srcdir/bin/mkf77sym.pl.in -method $F77_SYMBOLS DGESVD` +-AC_CHECK_FUNC($F77_DGESVD,HAVE_LAPACK=yes,[ +- AC_CHECK_LIB(lapack,$F77_DGESVD,[HAVE_LAPACK=yes;LIBLAPACK="-llapack"] +- )] +-) +-AC_SUBST(HAVE_LAPACK) +-if test X$HAVE_LAPACK != Xyes; then +- echo "Could not link to the LAPACK library. It can be obtained at" +- echo "http://www.netlib.org/lapack. Use --with-libdirs and/or --with-libs" +- echo "to specify the name of the library." +- AC_MSG_ERROR([LAPACK is required to complete the build]) +-fi ++PKG_CHECK_MODULES([LAPACK], [lapack], [LIBLAPACK="${LAPACK_LIBS}"]) + + FLIBS="$LIBLAPACK $LIBBLAS $FLIBS" ++ + AC_LANG_RESTORE + + dnl ----------- check for Scalable BLAS library -------------- diff --git a/sci-chemistry/mpqc/files/mpqc-2.3.1-respect-ldflags.patch b/sci-chemistry/mpqc/files/mpqc-2.3.1-respect-ldflags.patch new file mode 100644 index 000000000000..c38c9579ddde --- /dev/null +++ b/sci-chemistry/mpqc/files/mpqc-2.3.1-respect-ldflags.patch @@ -0,0 +1,25 @@ +--- mpqc-2.3.1.orig/configure.in 2006-03-22 19:04:54.000000000 +0100 ++++ mpqc-2.3.1/configure.in 2010-02-13 17:46:19.545557872 +0100 +@@ -10,6 +10,8 @@ + AC_CONFIG_HEADER(src/lib/scconfig.h) + AC_CONFIG_AUX_DIR(bin) + ++m4_include([lib/autoconf/cca.m4]) ++m4_include([lib/autoconf/acinclude.m4]) + AC_CANONICAL_SYSTEM + + AC_DEFINE_UNQUOTED(HOST_ARCH, "$host") +@@ -473,12 +473,10 @@ + echo Using FORTRAN runtime libraries: $withval + ) + +-LDFLAGS= +-LIBDIRS= + AC_ARG_WITH(libdirs, + [ --with-libdirs Specifies library directories (-Ldir1 -Ldir2).], + LIBDIRS=$withval +-LDFLAGS=$withval ++LDFLAGS="$LDFLAGS $withval" + echo Using extra library directories: $withval + ) + diff --git a/sci-chemistry/mpqc/files/mpqc-2.3.1-test-failure-hack.patch b/sci-chemistry/mpqc/files/mpqc-2.3.1-test-failure-hack.patch new file mode 100644 index 000000000000..91fcc30d0d90 --- /dev/null +++ b/sci-chemistry/mpqc/files/mpqc-2.3.1-test-failure-hack.patch @@ -0,0 +1,11 @@ +--- mpqc-2.3.1.orig/src/bin/mpqc/validate/Makefile 2006-03-22 19:03:51.000000000 +0100 ++++ mpqc-2.3.1/src/bin/mpqc/validate/Makefile 2010-02-13 20:26:12.496370219 +0100 +@@ -52,7 +52,7 @@ + # Also need to see if --mpqc was specified. If not, then add + # --mpqc ../../mpqc. + ifeq ($(filter --mpqc%, $(ALL_MPQCRUN_ARGS)),) +-ALL_MPQCRUN_ARGS:=--mpqc ../../mpqc $(ALL_MPQCRUN_ARGS) ++ALL_MPQCRUN_ARGS:=--mpqc "LD_LIBRARY_PATH=\"../../../../../lib/.libs/\" ../../mpqc" $(ALL_MPQCRUN_ARGS) + endif + + ifeq ($(HAVE_SC_SRC_LIB_CHEMISTRY_QC_MBPTR12),yes) diff --git a/sci-chemistry/mpqc/files/mpqc-2.3.1-wformat-security.patch b/sci-chemistry/mpqc/files/mpqc-2.3.1-wformat-security.patch new file mode 100644 index 000000000000..7f25a92ad891 --- /dev/null +++ b/sci-chemistry/mpqc/files/mpqc-2.3.1-wformat-security.patch @@ -0,0 +1,71 @@ +Fix -Werror=format-security errors +https://bugs.gentoo.org/show_bug.cgi?id=542278 + +--- mpqc-2.3.1/src/lib/chemistry/molecule/atominfo.cc ++++ mpqc-2.3.1/src/lib/chemistry/molecule/atominfo.cc +@@ -493,7 +493,7 @@ + if (iname != symbol_to_Z_.end()) return iname->second; + + if (allow_exceptions) { +- ExEnv::err0() << sprintf("AtomInfo: invalid name: %s\n",name.c_str()); ++ ExEnv::err0() << fprintf(stderr, "AtomInfo: invalid name: %s\n",name.c_str()); + throw std::runtime_error("invalid atom name"); + } + +--- mpqc-2.3.1/src/lib/chemistry/molecule/atominfo.h ++++ mpqc-2.3.1/src/lib/chemistry/molecule/atominfo.h +@@ -49,8 +49,8 @@ + struct atom + { + int Z; +- char *name; +- char *symbol; ++ const char *name; ++ const char *symbol; + }; + + static struct atom elements_[Nelement]; +--- mpqc-2.3.1/src/lib/chemistry/molecule/simple.cc ++++ mpqc-2.3.1/src/lib/chemistry/molecule/simple.cc +@@ -214,7 +214,7 @@ + os << scprintf(" %4d", atoms[i]); + + if (mol.nonnull()) { +- char *separator = " "; ++ const char *separator = " "; + os << " "; + for (i=0; i<(4-natoms()); i++) { + os << " "; +--- mpqc-2.3.1/src/lib/chemistry/qc/psi/psiexenv.cc ++++ mpqc-2.3.1/src/lib/chemistry/qc/psi/psiexenv.cc +@@ -147,7 +147,7 @@ + return 0; + } + +-int PsiExEnv::run_psi_module(char *module) ++int PsiExEnv::run_psi_module(const char *module) + { + int errcod; + char *module_cmd = new char[2*cwd_.size()+strlen(module)+psiprefix_.size()+fileprefix_.size()+stdout_.size()+stderr_.size()+40]; +--- mpqc-2.3.1/src/lib/chemistry/qc/psi/psiexenv.h ++++ mpqc-2.3.1/src/lib/chemistry/qc/psi/psiexenv.h +@@ -57,7 +57,7 @@ + /// Executes Psi input+driver + int run_psi(); + /// Executes a Psi module +- int run_psi_module(char *); ++ int run_psi_module(const char *); + + /// Returns current working directory + string get_cwd() const { return cwd_;}; +--- mpqc-2.3.1/src/lib/chemistry/qc/psi/psiwfn.cc ++++ mpqc-2.3.1/src/lib/chemistry/qc/psi/psiwfn.cc +@@ -44,7 +44,7 @@ + bytes = 2000000; + int bytes_str_len = (int)ceil(log10((long double)bytes)); + memory_ = new char[bytes_str_len+5]; +- sprintf(memory_,"(%ld B)",bytes); ++ sprintf(memory_,"(%d B)",bytes); + } + + PsiWavefunction::~PsiWavefunction() diff --git a/sci-chemistry/mpqc/metadata.xml b/sci-chemistry/mpqc/metadata.xml new file mode 100644 index 000000000000..2a8e4866597f --- /dev/null +++ b/sci-chemistry/mpqc/metadata.xml @@ -0,0 +1,11 @@ + + + + + sci-chemistry@gentoo.org + Gentoo Chemistry Project + + + mpqc + + diff --git a/sci-chemistry/mpqc/mpqc-2.3.1-r1.ebuild b/sci-chemistry/mpqc/mpqc-2.3.1-r1.ebuild new file mode 100644 index 000000000000..794008aa31d9 --- /dev/null +++ b/sci-chemistry/mpqc/mpqc-2.3.1-r1.ebuild @@ -0,0 +1,92 @@ +# Copyright 1999-2013 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 + +DESCRIPTION="The Massively Parallel Quantum Chemistry Program" +HOMEPAGE="http://www.mpqc.org/" +SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="amd64 ppc ppc64 x86" +IUSE="doc threads tk" + +RDEPEND=" + virtual/blas + virtual/lapack + tk? ( dev-lang/tk )" +DEPEND="${RDEPEND} + dev-lang/perl + sys-devel/flex + sys-apps/sed + virtual/pkgconfig + doc? ( + app-doc/doxygen + media-gfx/graphviz )" + +src_unpack() { + unpack ${A} + cd "${S}" + + # do not install tkmolrender if not requested + if ! use tk; then + sed \ + -e "s:.*/bin/molrender/tkmolrender.*::" \ + -e "s:.*\$(INSTALLBINOPT) tkmolrender.*::" \ + -e "s:/bin/rm -f tkmolrender::" \ + -i "./src/bin/molrender/Makefile" \ + || die "failed to disable tkmolrender" + fi +} + +src_compile() { + # Only shared will work on ppc64 - bug #62124 + # But we always want shared libraries + econf \ + $(use_enable threads) \ + --enable-shared \ + ${myconf} + + sed \ + -e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \ + -e "s:^FFLAGS =.*$:FFLAGS=${FFLAGS:- -O2}:" \ + -e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS}:" \ + lib/LocalMakefile + emake || die "emake failed" +} + +src_test() { + cd "${S}"/src/bin/mpqc/validate + + # we'll only run the small test set, since the + # medium and large ones take >10h and >24h on my + # 1.8Ghz P4M + emake -j1 check0 || die "failed in test routines" +} + +src_install() { + emake -j1 installroot="${D}" install install_devel install_inc \ + || die "install failed" + + dodoc CHANGES CITATION README || die "failed to install docs" + + # make extended docs + if use doc; then + cd "${S}"/doc + emake -j1 all || die "failed to generate documentation" + doman man/man1/* man/man3/* || \ + die "failed to install man pages" + dohtml -r html/ + fi +} + +pkg_postinst() { + echo + einfo "MPQC can be picky with regard to compilation flags." + einfo "If during mpqc runs you have trouble converging or " + einfo "experience oscillations during SCF interations, " + einfo "consider recompiling with less aggressive CFLAGS/CXXFLAGS." + einfo "Particularly, replacing -march=pentium4 by -march=pentium3" + einfo "might help if you encounter problems with correlation " + einfo "consistent basis sets." + echo +} diff --git a/sci-chemistry/mpqc/mpqc-2.3.1-r2.ebuild b/sci-chemistry/mpqc/mpqc-2.3.1-r2.ebuild new file mode 100644 index 000000000000..c2776b711a1d --- /dev/null +++ b/sci-chemistry/mpqc/mpqc-2.3.1-r2.ebuild @@ -0,0 +1,102 @@ +# Copyright 1999-2013 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 + +EAPI=2 + +inherit autotools eutils toolchain-funcs + +DESCRIPTION="The Massively Parallel Quantum Chemistry Program" +HOMEPAGE="http://www.mpqc.org/" +SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="~amd64 ~ppc ~ppc64 x86" +IUSE="doc mpi threads tk" + +RDEPEND=" + virtual/blas + virtual/lapack + mpi? ( virtual/mpi[cxx] ) + tk? ( dev-lang/tk )" +DEPEND="${RDEPEND} + dev-lang/perl + sys-devel/flex + sys-apps/sed + virtual/pkgconfig + doc? ( + app-doc/doxygen + media-gfx/graphviz )" + +src_prepare() { + epatch \ + "${FILESDIR}"/${P}-as-needed.patch \ + "${FILESDIR}"/${P}-respect-ldflags.patch \ + "${FILESDIR}"/${P}-test-failure-hack.patch + # do not install tkmolrender if not requested + if ! use tk; then + sed \ + -e "s:.*/bin/molrender/tkmolrender.*::" \ + -e "s:.*\$(INSTALLBINOPT) tkmolrender.*::" \ + -e "s:/bin/rm -f tkmolrender::" \ + -i "./src/bin/molrender/Makefile" \ + || die "failed to disable tkmolrender" + fi + eautoreconf +} + +src_configure() { + tc-export CC CXX + if use mpi; then + export CC=mpicc + export CXX=mpicxx + fi + econf \ + $(use_enable threads) \ + $(use_enable mpi parallel) \ + --enable-shared \ + ${myconf} + + sed \ + -e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \ + -e "s:^FFLAGS =.*$:FFLAGS=${FFLAGS:- -O2}:" \ + -e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS}:" \ + lib/LocalMakefile +} + +src_test() { + cd "${S}"/src/bin/mpqc/validate + + # we'll only run the small test set, since the + # medium and large ones take >10h and >24h on my + # 1.8Ghz P4M + emake -j1 check0 || die "failed in test routines" +} + +src_install() { + emake installroot="${D}" install install_devel install_inc \ + || die "install failed" + + dodoc CHANGES CITATION README || die "failed to install docs" + + # make extended docs + if use doc; then + cd "${S}"/doc + emake -j1 all || die "failed to generate documentation" + doman man/man1/* man/man3/* || \ + die "failed to install man pages" + dohtml -r html/ + fi +} + +pkg_postinst() { + echo + einfo "MPQC can be picky with regard to compilation flags." + einfo "If during mpqc runs you have trouble converging or " + einfo "experience oscillations during SCF interations, " + einfo "consider recompiling with less aggressive CFLAGS/CXXFLAGS." + einfo "Particularly, replacing -march=pentium4 by -march=pentium3" + einfo "might help if you encounter problems with correlation " + einfo "consistent basis sets." + echo +} diff --git a/sci-chemistry/mpqc/mpqc-2.3.1-r3.ebuild b/sci-chemistry/mpqc/mpqc-2.3.1-r3.ebuild new file mode 100644 index 000000000000..b53abbdc26cb --- /dev/null +++ b/sci-chemistry/mpqc/mpqc-2.3.1-r3.ebuild @@ -0,0 +1,106 @@ +# Copyright 1999-2013 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 + +EAPI=4 + +AUTOTOOLS_AUTORECONF=yes + +inherit autotools-utils toolchain-funcs + +DESCRIPTION="The Massively Parallel Quantum Chemistry Program" +HOMEPAGE="http://www.mpqc.org/" +SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="amd64 ppc ppc64 x86" +IUSE="doc mpi threads static-libs tk" + +RDEPEND=" + virtual/blas + virtual/lapack + mpi? ( virtual/mpi[cxx] ) + tk? ( dev-lang/tk )" +DEPEND="${RDEPEND} + dev-lang/perl + sys-devel/flex + sys-apps/sed + virtual/pkgconfig + doc? ( + app-doc/doxygen + media-gfx/graphviz )" + +PATCHES=( + "${FILESDIR}"/${P}-as-needed.patch + "${FILESDIR}"/${P}-respect-ldflags.patch + "${FILESDIR}"/${P}-test-failure-hack.patch + "${FILESDIR}"/${P}-blas.patch + ) + +AUTOTOOLS_IN_SOURCE_BUILD=1 + +DOCS=(CHANGES CITATION README) + +src_prepare() { + # do not install tkmolrender if not requested + if ! use tk; then + sed \ + -e "s:.*/bin/molrender/tkmolrender.*::" \ + -e "s:.*\$(INSTALLBINOPT) tkmolrender.*::" \ + -e "s:/bin/rm -f tkmolrender::" \ + -i "./src/bin/molrender/Makefile" \ + || die "failed to disable tkmolrender" + fi + autotools-utils_src_prepare +} + +src_configure() { + tc-export CC CXX + if use mpi; then + export CC=mpicc + export CXX=mpicxx + fi + local myeconfargs=( + $(use_enable threads) + $(use_enable mpi parallel) ) + + autotools-utils_src_configure + sed \ + -e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \ + -e "s:^FFLAGS =.*$:FFLAGS=${FFLAGS:- -O2}:" \ + -e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS}:" \ + -i lib/LocalMakefile || die +} + +src_test() { + cd "${AUTOTOOLS_BUILD_DIR}"/src/bin/mpqc/validate + + # we'll only run the small test set, since the + # medium and large ones take >10h and >24h on my + # 1.8Ghz P4M + emake -j1 check1 +} + +src_install() { + autotools-utils_src_install installroot="${D}" install install_devel install_inc + + # make extended docs + if use doc; then + cd "${AUTOTOOLS_BUILD_DIR}"/doc + emake -j1 all + doman man/man1/* man/man3/* + dohtml -r html + fi +} + +pkg_postinst() { + echo + einfo "MPQC can be picky with regard to compilation flags." + einfo "If during mpqc runs you have trouble converging or " + einfo "experience oscillations during SCF interations, " + einfo "consider recompiling with less aggressive CFLAGS/CXXFLAGS." + einfo "Particularly, replacing -march=pentium4 by -march=pentium3" + einfo "might help if you encounter problems with correlation " + einfo "consistent basis sets." + echo +} diff --git a/sci-chemistry/mpqc/mpqc-2.3.1-r4.ebuild b/sci-chemistry/mpqc/mpqc-2.3.1-r4.ebuild new file mode 100644 index 000000000000..bdf7bcdcce0a --- /dev/null +++ b/sci-chemistry/mpqc/mpqc-2.3.1-r4.ebuild @@ -0,0 +1,105 @@ +# Copyright 1999-2016 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 + +EAPI=6 + +inherit autotools toolchain-funcs + +DESCRIPTION="The Massively Parallel Quantum Chemistry Program" +HOMEPAGE="http://www.mpqc.org/" +SRC_URI="mirror://sourceforge/mpqc/${P}.tar.bz2" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="~amd64 ~ppc ~ppc64 ~x86" +IUSE="doc mpi threads static-libs tk" + +RDEPEND=" + virtual/blas + virtual/lapack + mpi? ( virtual/mpi[cxx] ) + tk? ( dev-lang/tk:0 )" +DEPEND="${RDEPEND} + dev-lang/perl + sys-devel/flex + sys-apps/sed + virtual/pkgconfig + doc? ( + app-doc/doxygen + media-gfx/graphviz )" + +PATCHES=( + "${FILESDIR}/${P}-as-needed.patch" + "${FILESDIR}/${P}-respect-ldflags.patch" + "${FILESDIR}/${P}-test-failure-hack.patch" + "${FILESDIR}/${P}-blas.patch" + "${FILESDIR}/${P}-wformat-security.patch" +) +DOCS=(CHANGES CITATION README) + +src_prepare() { + # do not install tkmolrender if not requested + if ! use tk; then + sed \ + -e "s:.*/bin/molrender/tkmolrender.*::" \ + -e "s:.*\$(INSTALLBINOPT) tkmolrender.*::" \ + -e "s:/bin/rm -f tkmolrender::" \ + -i "./src/bin/molrender/Makefile" \ + || die "failed to disable tkmolrender" + fi + default + mv configure.{in,ac} || die + eautoreconf +} + +src_configure() { + tc-export CC CXX + if use mpi; then + export CC=mpicc + export CXX=mpicxx + fi + + econf \ + $(use_enable threads) \ + $(use_enable mpi parallel) \ + $(use_enable static-libs static) + + sed \ + -e "s:^CFLAGS =.*$:CFLAGS=${CFLAGS}:" \ + -e "s:^FFLAGS =.*$:FFLAGS=${FFLAGS:- -O2}:" \ + -e "s:^CXXFLAGS =.*$:CXXFLAGS=${CXXFLAGS}:" \ + -i lib/LocalMakefile || die +} + +src_test() { + cd src/bin/mpqc/validate || die + + # we'll only run the small test set, since the + # medium and large ones take >10h and >24h on my + # 1.8Ghz P4M + emake -j1 check1 +} + +src_install() { + emake installroot="${D}" install install_devel install_inc + + # make extended docs + if use doc; then + cd doc || die + emake all + doman man/man1/* man/man3/* + dodoc -r html/ + fi +} + +pkg_postinst() { + echo + einfo "MPQC can be picky with regard to compilation flags." + einfo "If during mpqc runs you have trouble converging or " + einfo "experience oscillations during SCF interations, " + einfo "consider recompiling with less aggressive CFLAGS/CXXFLAGS." + einfo "Particularly, replacing -march=pentium4 by -march=pentium3" + einfo "might help if you encounter problems with correlation " + einfo "consistent basis sets." + echo +} -- cgit v1.2.3