diff options
Diffstat (limited to 'sci-chemistry')
| -rw-r--r-- | sci-chemistry/molden/Manifest | 1 | ||||
| -rw-r--r-- | sci-chemistry/molden/files/molden-6.9-ldflags.patch | 87 | ||||
| -rw-r--r-- | sci-chemistry/molden/molden-6.9.ebuild | 81 |
3 files changed, 169 insertions, 0 deletions
diff --git a/sci-chemistry/molden/Manifest b/sci-chemistry/molden/Manifest index 40b345e4497e..7a87ae783800 100644 --- a/sci-chemistry/molden/Manifest +++ b/sci-chemistry/molden/Manifest @@ -1 +1,2 @@ DIST molden5.5.tar.gz 4934764 BLAKE2B 6ce71f928ed9aacf8fe9830c4c36a675f81d63e97d08e96519ff74d172540ae0a9af25ca966d6c02cdcbbc43633a0ef80be9d31ef98a80d59a8e1a13374c2f51 SHA512 45269d2c7a52b3b2bf4fdb5f4ca3912637b3414ff9dfcd0d4f23815b3dcf7a53ffee717420d4fbf286b71c972539e756a440f5e37b7b7325ab312c25fc6c47b0 +DIST molden6.9.tar.gz 8536291 BLAKE2B f50fd9c6303d215f3b1ea73136a8ecada07102a33cfc5831c412341731d00bd166f59bc260615d4a96c59d50a6a308087f02b637f8a8d36bf19f256ac407ba72 SHA512 dbb4a602f2957d0b1d5afb8748fb8ad012a41fb0dfa816b78e4d2748ea78ee39251846a549fce4b276641d4838a336ecd9cf02b92fcf9739adeb25bb550656ec diff --git a/sci-chemistry/molden/files/molden-6.9-ldflags.patch b/sci-chemistry/molden/files/molden-6.9-ldflags.patch new file mode 100644 index 000000000000..9e8258aeacd7 --- /dev/null +++ b/sci-chemistry/molden/files/molden-6.9-ldflags.patch @@ -0,0 +1,87 @@ +diff --git a/makefile b/makefile +index f71a20df..564f9f4e 100644 +--- a/makefile ++++ b/makefile +@@ -299,11 +299,11 @@ src/xwin.o: src/xwin.c src/rots.h + src/xwingl.o: src/xwin.c src/rots.h + + molden: $(OBJS) src/mpdum.o src/xwin.o +- $(LDR) -o molden $(OBJS) src/mpdum.o src/xwin.o $(LIBS) ++ $(LDR) $(LDFLAGS) -o molden $(OBJS) src/mpdum.o src/xwin.o $(LIBS) + mv molden bin/molden + + gmolden: $(OBJS) src/mpdum.o src/xwingl.o +- $(LDR) -fno-builtin -o gmolden $(OBJS) src/mpdum.o src/xwingl.o $(LIBSG) ++ $(LDR) $(LDFLAGS) -fno-builtin -o gmolden $(OBJS) src/mpdum.o src/xwingl.o $(LIBSG) + mv gmolden bin/gmolden + + ambfor/ambfor: src/ambfor/*.f src/ambfor/*.c +@@ -322,14 +322,14 @@ surf/surf: src/surf/*.h src/surf/*.c + # noxwin will not work as long as the old ocglbck calls arent in dummys + + noxwin: $(OBJS) $(DOBJ) src/mpdum.o +- $(LDR) -o molden $(OBJS) $(DOBJ) src/mpdum.o -lm ++ $(LDR) $(LDFLAGS) -o molden $(OBJS) $(DOBJ) src/mpdum.o -lm + mv molden bin/molden.noxwin + + # This version allows the fitting of multipole moments to the electrostatic + # pontential + + molden.mpfit: $(OBJS) src/mpolefit.o src/xwinmp.o +- $(LDR) -o molden $(OBJS) src/mpolefit.o src/xwinmp.o $(LIBS) ++ $(LDR) $(LDFLAGS) -o molden $(OBJS) src/mpolefit.o src/xwinmp.o $(LIBS) + mv molden bin/molden.mpfit + + src/xwinmp.o: src/xwin.c +@@ -340,18 +340,18 @@ src/xwingl.o: src/xwin.c + $(CC) $(CFLAGS) -DDOGL -c src/xwin.c -o src/xwingl.o + + unmullik: src/unmullik.o +- $(LDR) -o bin/unmullik src/unmullik.o ++ $(LDR) $(LDFLAGS) -o bin/unmullik src/unmullik.o + + # short_wrl removes redundant vertices from molden's VRML2 files + # with the courtesy of Andreas Klamt of COSMOSlogic + # + short_wrl: src/short_wrl.o +- $(LDR) -o bin/short_wrl src/short_wrl.o ++ $(LDR) $(LDFLAGS) -o bin/short_wrl src/short_wrl.o + + # conversion of CADPAC output to molden format + + cad2mol: src/cad2mol.o +- $(LDR) -o bin/cad2mol src/cad2mol.o ++ $(LDR) $(LDFLAGS) -o bin/cad2mol src/cad2mol.o + + clean: + rm -f src/$(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 +diff --git a/src/ambfor/makefile b/src/ambfor/makefile +index 9938527e..5de7c65e 100644 +--- a/src/ambfor/makefile ++++ b/src/ambfor/makefile +@@ -50,10 +50,10 @@ mpi: FFLAGS = -c -g -ffast-math -funroll-loops -O3 + mpi: ambfor.mpi ambmd.mpi + + ambfor: ambfor.o qvdw.o alloc.o optimise.o lbfgs.o $(OBJS) +- $(LDR) -o ambfor ambfor.o qvdw.o alloc.o optimise.o lbfgs.o $(OBJS) $(LIBS) ++ $(LDR) $(LDFLAGS) -o ambfor ambfor.o qvdw.o alloc.o optimise.o lbfgs.o $(OBJS) $(LIBS) + + ambmd: md.o verlet.o qvdw.o allocmd.o $(OBJS) +- $(LDR) -o ambmd md.o verlet.o qvdw.o allocmd.o $(OBJS) $(LIBS) ++ $(LDR) $(LDFLAGS) -o ambmd md.o verlet.o qvdw.o allocmd.o $(OBJS) $(LIBS) + + ambfor.o: ambfor.f + ${FC} -c -g -ffast-math -funroll-loops -o ambfor.o ambfor.f +diff --git a/src/surf/Makefile b/src/surf/Makefile +index 54b7af8e..f216c9eb 100644 +--- a/src/surf/Makefile ++++ b/src/surf/Makefile +@@ -25,7 +25,7 @@ OBJS = surf.o io.o compute.o dual.o utils.o lp.o chull.o tessel_cases.o \ + + # make objects + surf: $(OBJS) Makefile +- $(CC) $(CFLAGS) $(OBJS) -o surf $(LINCLUDE) ++ $(CC) $(CFLAGS) $(OBJS) -o surf $(LINCLUDE) $(LDFLAGS) + + lint: + lint $(INCLUDE) $(SRCS) diff --git a/sci-chemistry/molden/molden-6.9.ebuild b/sci-chemistry/molden/molden-6.9.ebuild new file mode 100644 index 000000000000..df6e76dbfe75 --- /dev/null +++ b/sci-chemistry/molden/molden-6.9.ebuild @@ -0,0 +1,81 @@ +# Copyright 1999-2022 Gentoo Authors +# Distributed under the terms of the GNU General Public License v2 + +EAPI=8 + +inherit desktop fortran-2 flag-o-matic toolchain-funcs + +MY_P="${PN}${PV}" + +DESCRIPTION="Display molecular density from GAMESS-UK, GAMESS-US, GAUSSIAN and Mopac/Ampac" +HOMEPAGE="https://www.theochem.ru.nl/molden/" +SRC_URI="ftp://ftp.science.ru.nl/pub/Molden/${MY_P}.tar.gz" +S="${WORKDIR}/${MY_P}" + +LICENSE="MOLDEN" +SLOT="0" +KEYWORDS="~amd64 ~x86" +IUSE="opengl" + +RDEPEND=" + x11-libs/libXmu + opengl? ( + media-libs/freeglut + virtual/opengl + virtual/glu + ) +" +DEPEND="${RDEPEND} + x11-misc/gccmakedep + app-editors/vim" + # vim provides ex, which the build system uses (surf/Makefile, at least) + +PATCHES=( + "${FILESDIR}/${P}-ldflags.patch" +) + +src_prepare() { + default + sed \ + -e 's:makedepend:gccmakedep:g' \ + -i src/surf/Makefile || die + sed 's:shell g77:shell $(FC):g' -i makefile || die +} + +src_compile() { + local args=() + + # Use -mieee on alpha, according to the Makefile + use alpha && append-flags -mieee + + # GCC 10 workaround + # bug #724556 + append-fflags $(test-flags-FC -fallow-argument-mismatch) + + args=( + CC="$(tc-getCC) ${CFLAGS}" + FC="$(tc-getFC)" + LDR="$(tc-getFC)" + FFLAGS="${FFLAGS}" + ) + + einfo "Building Molden..." + emake -j1 molden ambfor/ambfor ambfor/ambmd surf/surf "${args[@]}" + if use opengl ; then + einfo "Building Molden OpenGL helper..." + emake -j1 "${args[@]}" gmolden + fi +} + +src_install() { + dobin bin/molden bin/ambfor bin/ambmd bin/surf + if use opengl; then + dobin bin/gmolden + doicon -s 64 haux/gmolden.png + make_desktop_entry gmolden MOLDEN gmolden + fi + + dodoc HISTORY README REGISTER + cd doc || die + uncompress * && dodoc * +} |