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sci-chemistry/molden: add version 6.9
Bug: https://bugs.gentoo.org/831519 Bug: https://bugs.gentoo.org/822510 Bug: https://bugs.gentoo.org/775626 Bug: https://bugs.gentoo.org/610968 Bug: https://bugs.gentoo.org/534712 Closes: https://bugs.gentoo.org/721290 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>
This commit is contained in:
Andrew Ammerlaan
@@ -1 +1,2 @@
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DIST molden5.5.tar.gz 4934764 BLAKE2B 6ce71f928ed9aacf8fe9830c4c36a675f81d63e97d08e96519ff74d172540ae0a9af25ca966d6c02cdcbbc43633a0ef80be9d31ef98a80d59a8e1a13374c2f51 SHA512 45269d2c7a52b3b2bf4fdb5f4ca3912637b3414ff9dfcd0d4f23815b3dcf7a53ffee717420d4fbf286b71c972539e756a440f5e37b7b7325ab312c25fc6c47b0
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DIST molden6.9.tar.gz 8536291 BLAKE2B f50fd9c6303d215f3b1ea73136a8ecada07102a33cfc5831c412341731d00bd166f59bc260615d4a96c59d50a6a308087f02b637f8a8d36bf19f256ac407ba72 SHA512 dbb4a602f2957d0b1d5afb8748fb8ad012a41fb0dfa816b78e4d2748ea78ee39251846a549fce4b276641d4838a336ecd9cf02b92fcf9739adeb25bb550656ec
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87
sci-chemistry/molden/files/molden-6.9-ldflags.patch
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87
sci-chemistry/molden/files/molden-6.9-ldflags.patch
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@@ -0,0 +1,87 @@
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diff --git a/makefile b/makefile
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index f71a20df..564f9f4e 100644
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--- a/makefile
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+++ b/makefile
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@@ -299,11 +299,11 @@ src/xwin.o: src/xwin.c src/rots.h
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src/xwingl.o: src/xwin.c src/rots.h
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molden: $(OBJS) src/mpdum.o src/xwin.o
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- $(LDR) -o molden $(OBJS) src/mpdum.o src/xwin.o $(LIBS)
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+ $(LDR) $(LDFLAGS) -o molden $(OBJS) src/mpdum.o src/xwin.o $(LIBS)
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mv molden bin/molden
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gmolden: $(OBJS) src/mpdum.o src/xwingl.o
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- $(LDR) -fno-builtin -o gmolden $(OBJS) src/mpdum.o src/xwingl.o $(LIBSG)
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+ $(LDR) $(LDFLAGS) -fno-builtin -o gmolden $(OBJS) src/mpdum.o src/xwingl.o $(LIBSG)
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mv gmolden bin/gmolden
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ambfor/ambfor: src/ambfor/*.f src/ambfor/*.c
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@@ -322,14 +322,14 @@ surf/surf: src/surf/*.h src/surf/*.c
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# noxwin will not work as long as the old ocglbck calls arent in dummys
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noxwin: $(OBJS) $(DOBJ) src/mpdum.o
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- $(LDR) -o molden $(OBJS) $(DOBJ) src/mpdum.o -lm
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+ $(LDR) $(LDFLAGS) -o molden $(OBJS) $(DOBJ) src/mpdum.o -lm
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mv molden bin/molden.noxwin
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# This version allows the fitting of multipole moments to the electrostatic
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# pontential
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molden.mpfit: $(OBJS) src/mpolefit.o src/xwinmp.o
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- $(LDR) -o molden $(OBJS) src/mpolefit.o src/xwinmp.o $(LIBS)
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+ $(LDR) $(LDFLAGS) -o molden $(OBJS) src/mpolefit.o src/xwinmp.o $(LIBS)
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mv molden bin/molden.mpfit
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src/xwinmp.o: src/xwin.c
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@@ -340,18 +340,18 @@ src/xwingl.o: src/xwin.c
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$(CC) $(CFLAGS) -DDOGL -c src/xwin.c -o src/xwingl.o
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unmullik: src/unmullik.o
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- $(LDR) -o bin/unmullik src/unmullik.o
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+ $(LDR) $(LDFLAGS) -o bin/unmullik src/unmullik.o
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# short_wrl removes redundant vertices from molden's VRML2 files
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# with the courtesy of Andreas Klamt of COSMOSlogic
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#
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short_wrl: src/short_wrl.o
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- $(LDR) -o bin/short_wrl src/short_wrl.o
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+ $(LDR) $(LDFLAGS) -o bin/short_wrl src/short_wrl.o
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# conversion of CADPAC output to molden format
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cad2mol: src/cad2mol.o
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- $(LDR) -o bin/cad2mol src/cad2mol.o
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+ $(LDR) $(LDFLAGS) -o bin/cad2mol src/cad2mol.o
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clean:
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rm -f src/$(OBJS) src/mpdum.o src/xwin.o src/xwingl.o bin/molden bin/gmolden bin/ambfor bin/ambmd bin/surf src/ambfor/*.o src/surf/*.o
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diff --git a/src/ambfor/makefile b/src/ambfor/makefile
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index 9938527e..5de7c65e 100644
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--- a/src/ambfor/makefile
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+++ b/src/ambfor/makefile
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@@ -50,10 +50,10 @@ mpi: FFLAGS = -c -g -ffast-math -funroll-loops -O3
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mpi: ambfor.mpi ambmd.mpi
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ambfor: ambfor.o qvdw.o alloc.o optimise.o lbfgs.o $(OBJS)
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- $(LDR) -o ambfor ambfor.o qvdw.o alloc.o optimise.o lbfgs.o $(OBJS) $(LIBS)
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+ $(LDR) $(LDFLAGS) -o ambfor ambfor.o qvdw.o alloc.o optimise.o lbfgs.o $(OBJS) $(LIBS)
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ambmd: md.o verlet.o qvdw.o allocmd.o $(OBJS)
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- $(LDR) -o ambmd md.o verlet.o qvdw.o allocmd.o $(OBJS) $(LIBS)
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+ $(LDR) $(LDFLAGS) -o ambmd md.o verlet.o qvdw.o allocmd.o $(OBJS) $(LIBS)
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ambfor.o: ambfor.f
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${FC} -c -g -ffast-math -funroll-loops -o ambfor.o ambfor.f
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diff --git a/src/surf/Makefile b/src/surf/Makefile
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index 54b7af8e..f216c9eb 100644
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--- a/src/surf/Makefile
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+++ b/src/surf/Makefile
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@@ -25,7 +25,7 @@ OBJS = surf.o io.o compute.o dual.o utils.o lp.o chull.o tessel_cases.o \
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# make objects
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surf: $(OBJS) Makefile
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- $(CC) $(CFLAGS) $(OBJS) -o surf $(LINCLUDE)
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+ $(CC) $(CFLAGS) $(OBJS) -o surf $(LINCLUDE) $(LDFLAGS)
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lint:
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lint $(INCLUDE) $(SRCS)
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81
sci-chemistry/molden/molden-6.9.ebuild
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81
sci-chemistry/molden/molden-6.9.ebuild
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@@ -0,0 +1,81 @@
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# Copyright 1999-2022 Gentoo Authors
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# Distributed under the terms of the GNU General Public License v2
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EAPI=8
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inherit desktop fortran-2 flag-o-matic toolchain-funcs
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MY_P="${PN}${PV}"
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DESCRIPTION="Display molecular density from GAMESS-UK, GAMESS-US, GAUSSIAN and Mopac/Ampac"
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HOMEPAGE="https://www.theochem.ru.nl/molden/"
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SRC_URI="ftp://ftp.science.ru.nl/pub/Molden/${MY_P}.tar.gz"
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S="${WORKDIR}/${MY_P}"
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LICENSE="MOLDEN"
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SLOT="0"
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KEYWORDS="~amd64 ~x86"
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IUSE="opengl"
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RDEPEND="
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x11-libs/libXmu
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opengl? (
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media-libs/freeglut
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virtual/opengl
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virtual/glu
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)
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"
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DEPEND="${RDEPEND}
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x11-misc/gccmakedep
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app-editors/vim"
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# vim provides ex, which the build system uses (surf/Makefile, at least)
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PATCHES=(
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"${FILESDIR}/${P}-ldflags.patch"
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)
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src_prepare() {
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default
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sed \
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-e 's:makedepend:gccmakedep:g' \
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-i src/surf/Makefile || die
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sed 's:shell g77:shell $(FC):g' -i makefile || die
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}
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src_compile() {
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local args=()
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# Use -mieee on alpha, according to the Makefile
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use alpha && append-flags -mieee
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# GCC 10 workaround
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# bug #724556
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append-fflags $(test-flags-FC -fallow-argument-mismatch)
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args=(
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CC="$(tc-getCC) ${CFLAGS}"
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FC="$(tc-getFC)"
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LDR="$(tc-getFC)"
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FFLAGS="${FFLAGS}"
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)
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einfo "Building Molden..."
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emake -j1 molden ambfor/ambfor ambfor/ambmd surf/surf "${args[@]}"
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if use opengl ; then
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einfo "Building Molden OpenGL helper..."
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emake -j1 "${args[@]}" gmolden
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fi
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}
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src_install() {
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dobin bin/molden bin/ambfor bin/ambmd bin/surf
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if use opengl; then
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dobin bin/gmolden
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doicon -s 64 haux/gmolden.png
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make_desktop_entry gmolden MOLDEN gmolden
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fi
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dodoc HISTORY README REGISTER
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cd doc || die
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uncompress * && dodoc *
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}
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