diff options
Diffstat (limited to 'sci-chemistry/molden')
| -rw-r--r-- | sci-chemistry/molden/Manifest | 3 | ||||
| -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, 171 insertions, 0 deletions
diff --git a/sci-chemistry/molden/Manifest b/sci-chemistry/molden/Manifest index 7ca2db01b867..68c6ed0731c0 100644 --- a/sci-chemistry/molden/Manifest +++ b/sci-chemistry/molden/Manifest @@ -3,6 +3,9 @@ AUX molden-4.8-ldflags.patch 866 BLAKE2B ba4e859d0706e17e926b3f55ed03bac5d50dcb0 AUX molden-5.0-ambfor.patch 523 BLAKE2B 1443a26ff5fbaab3092a6df6a5ab0d514547d59788030ea1c761b8867cf042ff53f6382b85c7aa5383a85504c99e625e9e9c13cd96e1c52a2e05347286be474a SHA512 f531d3bd50374bf658e710f2e4b649559503b378ab663f03cd9259b9105b6c25eab61318bb3d02814425ecb596802569aa3281741d611d4e1c8fc4da771fd481 AUX molden-5.0-overflow.patch 341 BLAKE2B c7285c87c0741ecf6bce3bad89883ed6e7720cb72a479c9bea7ad8a1dabcc1ae8894f6811e2d537555a00cb9138a7b579dee631221efb3a721b77b446abcb82d SHA512 342b7531179b8a3c3aedff085022d972bd795d2c56ebf4b49fce5ff60e6cc9ea48ed18258af53042ad72aae400f694aec9692bc0b1abfa960bc100ee02f57981 AUX molden-5.5-gcc8.patch 328 BLAKE2B e098e680a5b75ff09fbaecf44609055584b0f1c49edc0ea16b81dbff68b06883dc6317340b3dc6b26836958d1f561b3aed383964f7c65126079f74b3023f96dd SHA512 cc1a8c08b9081ff138aedda11887295f0eb31b97174ce45bffae8e563318388035948775f03d39823280103ea522a20939b6294e3d3721e599e6790e4a5695e2 +AUX molden-6.9-ldflags.patch 3244 BLAKE2B d5ddd71bade94310d9aaebb71c49dd138af46abbf65069920cfdc3b204cdb7fe21ce049bed90faeaf23da3ec5b9a1121bcab97d012e9ff8af9abdf5619953299 SHA512 2a8235c1bd07aff5ce9fb79d5a6b09353c63bb9fc157d7fe1ada397e567018f3052286a93a04df13573f2e561a6c1e302ee91822338c024e70654ce7dec488bd DIST molden5.5.tar.gz 4934764 BLAKE2B 6ce71f928ed9aacf8fe9830c4c36a675f81d63e97d08e96519ff74d172540ae0a9af25ca966d6c02cdcbbc43633a0ef80be9d31ef98a80d59a8e1a13374c2f51 SHA512 45269d2c7a52b3b2bf4fdb5f4ca3912637b3414ff9dfcd0d4f23815b3dcf7a53ffee717420d4fbf286b71c972539e756a440f5e37b7b7325ab312c25fc6c47b0 +DIST molden6.9.tar.gz 8536291 BLAKE2B f50fd9c6303d215f3b1ea73136a8ecada07102a33cfc5831c412341731d00bd166f59bc260615d4a96c59d50a6a308087f02b637f8a8d36bf19f256ac407ba72 SHA512 dbb4a602f2957d0b1d5afb8748fb8ad012a41fb0dfa816b78e4d2748ea78ee39251846a549fce4b276641d4838a336ecd9cf02b92fcf9739adeb25bb550656ec EBUILD molden-5.5.ebuild 1735 BLAKE2B bc176723397f3d0f6f6fe35247c065f333e718be7eaa3ed04487bc9138dca53d6c01653fb99dee79f3098a2aeff5b41427171aa75bc4dc534175fb8e59a3934a SHA512 d4c537301b603b410fbb9637bf97a2f912765545e497bb850335a8d1013d71b394ff12a25bfce5a4293b830f46beaa75597df51ad06bcadb8ea63bf6b57ba6f1 +EBUILD molden-6.9.ebuild 1675 BLAKE2B 49fa0a45fc3c33b7e10d5cfec661186f2e556e8849036710b4d85be0f32e4dbebac405ae6c4cb6ac21b23d7fbcb88a02f130ba6c9820ff9739afc0d8b183d20b SHA512 cfdfb33cae8c1deb203b13f0d9ab2b2e639e46004faf0a1725073913b158e77cdc846eb6c2317e4cb42a57d3375a8d64b962d3b25de6ecd4649083843ebbae31 MISC metadata.xml 272 BLAKE2B 531e98b72776bbe9126811b70943add0f6f43141b01cb75b17ac2c8d1cfb6a9b349022fd411894d2b8eeb0612a73db10aed4ba71f9624bd6dbd172a05fca2c76 SHA512 04f5575703aaaa95e575460ae3de428d3da173b3b741ab52b4aad31e381fef78b325f49f99622ec26a65024437759ea013fc525bd63ee553003c71afcc40d10c 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 * +} |