diff options
author | Alexey Shvetsov <alexxy@gentoo.org> | 2011-03-07 03:50:20 +0300 |
---|---|---|
committer | Alexey Shvetsov <alexxy@gentoo.org> | 2011-03-07 03:50:20 +0300 |
commit | bdbd22b46c3db66d057fbc4e3cbb8f9ea95349ea (patch) | |
tree | 8d384e22895dfc4bee1549562615b371b8a7b32e /sci-chemistry/ambertools | |
parent | Initial import =) may not work (diff) | |
download | sci-bdbd22b46c3db66d057fbc4e3cbb8f9ea95349ea.tar.gz sci-bdbd22b46c3db66d057fbc4e3cbb8f9ea95349ea.tar.bz2 sci-bdbd22b46c3db66d057fbc4e3cbb8f9ea95349ea.zip |
More updates and fixes
(Portage version: 2.2.0_alpha26/git/Linux x86_64, signed Manifest commit with key F82F92E6)
Diffstat (limited to 'sci-chemistry/ambertools')
-rw-r--r-- | sci-chemistry/ambertools/Manifest | 32 | ||||
-rw-r--r-- | sci-chemistry/ambertools/ambertools-1.4.ebuild | 24 | ||||
-rw-r--r-- | sci-chemistry/ambertools/files/1.4-Makefile.patch | 30 | ||||
-rw-r--r-- | sci-chemistry/ambertools/files/1.4-configure-fftw.patch | 86 | ||||
-rw-r--r-- | sci-chemistry/ambertools/files/1.4-configure.patch | 27 | ||||
-rw-r--r-- | sci-chemistry/ambertools/files/ambertools-1.4-gentoo.patch | 289 |
6 files changed, 316 insertions, 172 deletions
diff --git a/sci-chemistry/ambertools/Manifest b/sci-chemistry/ambertools/Manifest index 12620c0d9..a70bb35f8 100644 --- a/sci-chemistry/ambertools/Manifest +++ b/sci-chemistry/ambertools/Manifest @@ -1,26 +1,24 @@ -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA256 -AUX 1.4-Makefile.patch 1046 RMD160 be42d01ac81905cd05ada068a342b0ac246c40ee SHA1 0211515b502fbd6620fe0cd163001dbc50cd5f87 SHA256 2639941b0eda0e84d2cbad4ec46e316de2cc97bc691dbbe72a82664f39428a6b -AUX 1.4-configure-fftw.patch 3508 RMD160 b6c1df7837c969833e3789f4ad88edc99ff48918 SHA1 4800f9a43e74b1aca225e0764d8f58b7bb3db673 SHA256 6e720582d71b4ddac416e663f844a054645276e3b6ea2ab0177b008d95015880 -AUX 1.4-configure.patch 597 RMD160 751ca2694058bd75b6a511e53005e9cf42d82116 SHA1 7e3cee71a0b4a5a923193298738712944d6de028 SHA256 25783608e8b4c273e548977c561d235341f041277d4395aeb7cb6fa78e06586a +AUX ambertools-1.4-gentoo.patch 9926 RMD160 d84b121e1fa940cbf949855de3a5f0bee7566330 SHA1 08ea41b969bed5320230420d047e71a28333f76c SHA256 8f520c01146a704173ca31c68dc9440e2938263416f6d0c95de22d138426e01f DIST AmberTools-1.4.tar.bz2 67331137 RMD160 b499e18b583a0b454dd3a554986c19c111822e6a SHA1 ef0f9a44c8767ed35f942fd41afc636b67da0389 SHA256 af61da2f3643b4ec7f41620242b734a3cb4a79c5d422100fbd1fd1c402fecfc1 -EBUILD ambertools-1.4.ebuild 2368 RMD160 a39a4442113583e661780105a07709aa9921e2c8 SHA1 8c7fa204a8e5a12a529b9ab106651a3a76779e57 SHA256 d8679a8dfdc5e1471ca6a93f04e4787e678aca7a51b3e5beb6cac570734f4bd5 +EBUILD ambertools-1.4.ebuild 2371 RMD160 77e80c4dc3338b4a24fd32a27a1b1ab1c06e11e9 SHA1 07daeddb4bec0b2414bcf06f2b734838a66dcaa7 SHA256 ed75a35dd1eb513b1bc8f2f04797efd46609f020f979e074683b4f825d80c7cb MISC metadata.xml 263 RMD160 9484584cc295931e963dc785e211261f68e48c82 SHA1 a2c5af57c8eb879a4249fc0240432a4fc5b91ca5 SHA256 0e94df6d8502bc41ccd18ec4d570490e245c08595e837fd116a255458939e69b -----BEGIN PGP SIGNATURE----- Version: GnuPG v2.0.17 (GNU/Linux) -iQIcBAEBCAAGBQJNc/8SAAoJEOf+E+/4L5LmtrkP+gOTekKsF0lVkRwWlP9nT7jF -7dYyiflBCxsVI/eepASeJrsrF7DxwDugqQ4/9g7bkAi6ZFLbF4CnPP0nST7Axf27 -djmdkLUO10bUqmQl4Ub14z5bMeIBvoLBT+KXRiyzKgVSNhtuzbZQW+0IbLZa7anc -BHQ12c1+ZKs2jOsNFBR5C+ZUq1NhjtiGyqNjT/894uuIVhonsI/RxypU+gfEryaK -ZDgs8cPzChrfMz4ImuC9/yq3+lm/Ul6aZfACt1a8P/ofTzEO2c9DqOZVbm0iC66b -TAA3ucofCFegKAtOBCmoWHNFWGTHKO6ZkB0kiqQDqPuepCOLgXqpt9JZvFdPYyB+ -U6MlZWUkBBJhuNCcKKuLCqQ0+9k5IbHm8sNEUmuDYHFLUeLy4JRaRAVolAvc5UjW -8hQPSmG0MrNUTIx/K8j3mK39ZCFxd5s9avguOk9Pvixlv5DfcCqrh9zacxRzCFLG -bNiS9jvFNZKE5dNCJITiE2Xpx3CMLDO+fMyabgZ4+DjHvRFZknwzHbnscECDa1hG -c6t6D0yVW2z4C2BHBWduNhV5OohX2kPpnMreJcupON/0vv3OjODZDANO91rk2/0+ -ZcDiiTYfFkhJTa0WM98XLGun2v3Ep3IKRO3NCL0AhjTbt6jwKhYSKBZkaQ91MvyO -o9J9TxCIFXnWdLKopTbX -=9dWH +iQIcBAEBCAAGBQJNdCvMAAoJEOf+E+/4L5LmejMP/17IXxPwfS2FHJ0HvV2ik2Lb +Sw/q1DO/XFen/rGcVSC/oeXFzBpzdBdquHceydVtJ7Ig7Zsujd0nSuWtQmkzzWnK +id9qMJy1t+g3bp36Yipd6QH6hRDPqDvqeEPYYRtKfpNmh2HQuHWz0LerlZw/7GIS +Vma7P0TiNt+I+fQiGSHHGrvyPXi8IkGYi4Oxa6UNqU0CIK5LUhQ9hxN2+BKJTxf0 +jiPn4qXzl6UMBnvdA6ftJKTakU9mtmEhENAiHxmIMBMoZSZY4po4M5uG5VRAs3Z8 +tb9q+G9JL5Lk8rYhEeNaqd/JlCS7yvXQEejxxEzL5O+CRINdM+SzriYOmbI41S/i +50VsgQtLMqiUL+8/Nm3ArpWE8+UheXod7TidHzz43dpdI2kVmHlZ3nzTV9iqvzGQ +qWLe7DUe7MTS2kIXfvI0aEF1maIWUYi5/hm00g86TgkqMgtfu/0j5Pcv801h02y3 ++fp/GcTjpy6N0UB6WCBD9LELBj7FmBr3exA6+BujkP3mZ63Mn7DxKHXqXrz+T9ut +tO1wC3fvngIc/5R0P2iM4HfKcoow/PKm5vLyBRUeiAIlwgVEM7/bhv4l5Ka0R7QU +xTO75xYVcSSZnuIKImbpDxUeXMjMB/ylmmLGT1/s8F+b/ZY+X7/XhJPU5KFg5jzU +aZgude3RO97TGo3WCRy4 +=HZX+ -----END PGP SIGNATURE----- diff --git a/sci-chemistry/ambertools/ambertools-1.4.ebuild b/sci-chemistry/ambertools/ambertools-1.4.ebuild index 2ba836c27..d5fb35be8 100644 --- a/sci-chemistry/ambertools/ambertools-1.4.ebuild +++ b/sci-chemistry/ambertools/ambertools-1.4.ebuild @@ -15,12 +15,13 @@ SRC_URI="AmberTools-${PV}.tar.bz2" LICENSE="GPL-2" SLOT="0" KEYWORDS="~amd64 ~x86" -IUSE="mpi openmp lapack X" +IUSE="mpi openmp X" RESTRICT="fetch" RDEPEND=" virtual/cblas virtual/lapack + sci-libs/arpack sci-libs/cifparse-obj sci-chemistry/mopac7 sci-libs/netcdf @@ -51,34 +52,33 @@ pkg_setup() { } src_prepare() { - epatch "${FILESDIR}/${PV}-configure.patch" - epatch "${FILESDIR}/${PV}-configure-fftw.patch" - epatch "${FILESDIR}/${PV}-Makefile.patch" + epatch "${FILESDIR}/${P}-gentoo.patch" cd AmberTools/src - rm -r byacc c9x-complex cifparse netcdf reduce ucpp-1.3 || die + rm -r arpack blas lapack fftw-2.1.5 c9x-complex cifparse netcdf pnetcdf reduce ucpp-1.3 || die } src_configure() { cd AmberTools/src - sed -e "s:\\\\\$(LIBDIR)/arpack.a:/usr/$(get_libdir)/libarpack.a:g" \ - -e "s:\\\\\$(LIBDIR)/lapack.a:/usr/$(get_libdir)/libclapack.a:g" \ - -e "s:\\\\\$(LIBDIR)/blas.a:/usr/$(get_libdir)/libcblas.a:g" \ + sed -e "s:\\\\\$(LIBDIR)/arpack.a:-larpack:g" \ + -e "s:\\\\\$(LIBDIR)/lapack.a:$(pkg-config lapack --libs) -lclapack:g" \ + -e "s:\\\\\$(LIBDIR)/blas.a:$(pkg-config blas cblas --libs):g" \ + -e "s:\\\\\$(LIBDIR)/libdrfftw.a:${EPREFIX}/usr/$(get_libdir)/libdrfftw.a:g" \ + -e "s:\\\\\$(LIBDIR)/libdfftw.a:${EPREFIX}/usr/$(get_libdir)/libdrfftw.a:g" \ -e "s:CFLAGS=:CFLAGS=${CFLAGS} -DBINTRAJ :g" \ -e "s:FFLAGS=:FFLAGS=${FFLAGS} :g" \ -e "s:LDFLAGS=$ldflags:LDFLAGS=${LDFLAGS}:g" \ -e "s:fc=g77:fc=${FORTRANC}:g" \ - -e "s:NETCDFLIB=\$netcdflib:NETCDFLIB=/usr/$(get_libdir)/libnetcdf.a:g" \ + -e "s:NETCDFLIB=\$netcdflib:NETCDFLIB=$(pkg-config netcdf --libs):g" \ -e "s:NETCDF=\$netcdf:NETCDF=netcdf.mod:g" \ -e "s:-O3::g" \ -i configure -# -e "s:\\\\\$(LIBDIR)/f2c.a:/usr/$(get_libdir)/libf2c.a:g" \ local myconf use X || myconf="${myconf} -noX11" - for x in mpi openmp lapack; do - use ${x} && myconf="${myconf/lapack/scalapack} -${x}" + for x in mpi openmp; do + use ${x} && myconf="${myconf} -${x}" done ./configure \ diff --git a/sci-chemistry/ambertools/files/1.4-Makefile.patch b/sci-chemistry/ambertools/files/1.4-Makefile.patch deleted file mode 100644 index 7a893e6c5..000000000 --- a/sci-chemistry/ambertools/files/1.4-Makefile.patch +++ /dev/null @@ -1,30 +0,0 @@ ---- amber11/AmberTools/src/Makefile.orig 2011-03-07 00:08:41.000000000 +0300 -+++ amber11/AmberTools/src/Makefile 2011-03-07 00:10:01.000000000 +0300 -@@ -11,12 +11,12 @@ - serial: configured_serial $(NETCDFLIB) - @echo "Starting installation of ${AMBERTOOLS} serial at `date`". - # utility routines and libraries: -- (cd ucpp-1.3 && $(MAKE) $(UCPP) ) -- (cd byacc && $(MAKE) install ) -- (cd arpack && $(MAKE) install ); -- (cd lapack && $(MAKE) $(LAPACK) ) -- (cd blas && $(MAKE) $(BLAS) ) -- (cd c9x-complex && $(MAKE) $(C9XCOMPLEX) ) -+# (cd ucpp-1.3 && $(MAKE) $(UCPP) ) -+# (cd byacc && $(MAKE) install ) -+# (cd arpack && $(MAKE) install ); -+# (cd lapack && $(MAKE) $(LAPACK) ) -+# (cd blas && $(MAKE) $(BLAS) ) -+# (cd c9x-complex && $(MAKE) $(C9XCOMPLEX) ) - (cd etc && $(MAKE) install ) - (cd chamber && $(MAKE) install ) - (cd pbsa && $(MAKE) install ) -@@ -30,7 +30,7 @@ - (cd ptraj && $(MAKE) install ) - - # miscellaneous: -- (cd reduce && $(MAKE) install ) -+# (cd reduce && $(MAKE) install ) - - # leap and gleap: - (cd leap && $(MAKE) install ) diff --git a/sci-chemistry/ambertools/files/1.4-configure-fftw.patch b/sci-chemistry/ambertools/files/1.4-configure-fftw.patch deleted file mode 100644 index b91f0fcf1..000000000 --- a/sci-chemistry/ambertools/files/1.4-configure-fftw.patch +++ /dev/null @@ -1,86 +0,0 @@ ---- amber11/AmberTools/src/configure.orig 2011-03-07 00:28:56.000000000 +0300 -+++ amber11/AmberTools/src/configure 2011-03-07 00:30:55.000000000 +0300 -@@ -1241,24 +1241,24 @@ - #-------------------------------------------------------------------------- - # Configure fftw-3.2.2: - #-------------------------------------------------------------------------- -- if [ "$mdgx" = 'yes' ]; then -- mdgxflag="--prefix=$AMBERHOME --disable-fortran" -- echo -- echo "Configuring fftw-3.2.2; (may be time-consuming)" -- echo -- cd fftw-3.2.2 && \ -- env CC="$cc" CFLAGS="$cflags" ./configure $mdgxflag \ -- > ../fftw3_config.log 2>&1 -- ncerror=$? -- if [ $ncerror -gt 0 ]; then -- echo " Error: fftw configure returned $ncerror" -- echo " fftw configure failed! Check the fftw3_config.log file." -- exit 1 -- else -- echo " fftw-3.2.2 configure succeeded." -- fi -- cd .. -- fi -+ #if [ "$mdgx" = 'yes' ]; then -+ # mdgxflag="--prefix=$AMBERHOME --disable-fortran" -+ # echo -+ # echo "Configuring fftw-3.2.2; (may be time-consuming)" -+ # echo -+ # cd fftw-3.2.2 && \ -+ # env CC="$cc" CFLAGS="$cflags" ./configure $mdgxflag \ -+ # > ../fftw3_config.log 2>&1 -+ # ncerror=$? -+ # if [ $ncerror -gt 0 ]; then -+ # echo " Error: fftw configure returned $ncerror" -+ # echo " fftw configure failed! Check the fftw3_config.log file." -+ # exit 1 -+ # else -+ # echo " fftw-3.2.2 configure succeeded." -+ # fi -+ # cd .. -+ #fi - - #-------------------------------------------------------------------------- - # Set up MPI 3D-RISM in NAB and SANDER -@@ -1307,23 +1307,23 @@ - echo - echo "Configuring fftw-2.1.5; (may be time-consuming)" - echo -- cd fftw-2.1.5 -- if [ "$mpi" = 'yes' ]; then -- ./configure $rismflag --enable-mpi CC="$cc" CFLAGS="$cflags" F77="$fc" FFLAGS="$fflags" \ -- > ../fftw2_config.log 2>&1 -- else -- ./configure $rismflag CC="$cc" CFLAGS="$cflags" F77="$fc" FFLAGS="$fflags" \ -- > ../fftw2_config.log 2>&1 -- fi -- ncerror=$? -- if [ $ncerror -gt 0 ]; then -- echo " Error: fftw configure returned $ncerror" -- echo " fftw configure failed! Check the fftw2_config.log file." -- exit 1 -- else -- echo " fftw-2.1.5 configure succeeded." -- fi -- cd .. -+ # cd fftw-2.1.5 -+ # if [ "$mpi" = 'yes' ]; then -+ # ./configure $rismflag --enable-mpi CC="$cc" CFLAGS="$cflags" F77="$fc" FFLAGS="$fflags" \ -+ # > ../fftw2_config.log 2>&1 -+ # else -+ # ./configure $rismflag CC="$cc" CFLAGS="$cflags" F77="$fc" FFLAGS="$fflags" \ -+ # > ../fftw2_config.log 2>&1 -+ # fi -+ # ncerror=$? -+ # if [ $ncerror -gt 0 ]; then -+ # echo " Error: fftw configure returned $ncerror" -+ # echo " fftw configure failed! Check the fftw2_config.log file." -+ # exit 1 -+ # else -+ # echo " fftw-2.1.5 configure succeeded." -+ # fi -+ # cd .. - flibs_fftw2="\$(LIBDIR)/libdrfftw.a \$(LIBDIR)/libdfftw.a" - if [ "$mpi" = 'yes' ]; then - flibs_fftw2="\$(LIBDIR)/libdrfftw_mpi.a \$(LIBDIR)/libdfftw_mpi.a $flibs_fftw2" diff --git a/sci-chemistry/ambertools/files/1.4-configure.patch b/sci-chemistry/ambertools/files/1.4-configure.patch deleted file mode 100644 index ce5377eb2..000000000 --- a/sci-chemistry/ambertools/files/1.4-configure.patch +++ /dev/null @@ -1,27 +0,0 @@ ---- amber11/AmberTools/src/configure.orig 2011-03-07 00:05:24.000000000 +0300 -+++ amber11/AmberTools/src/configure 2011-03-07 00:07:59.000000000 +0300 -@@ -288,11 +288,11 @@ - mpi_flag= - lex=flex - flibs_mkl= --lapack=install --blas=install -+lapack=skip -+blas=skip - f2c=skip --ucpp=install --cpp="\$(BINDIR)/ucpp -l" -+ucpp=skip -+cpp="\$(EPREFIX)/usr/bin/ucpp -l" - - #----------------------------------- - # skip building of sleap? -@@ -1451,7 +1451,7 @@ - LDFLAGS=$ldflags \$(AMBERBUILDFLAGS) - - LEX= $lex --YACC= \$(BINDIR)/yacc -+YACC= \$(EPREFIX)/usr/bin/yacc - AR= ar rv - M4= $m4 - RANLIB=$ranlib diff --git a/sci-chemistry/ambertools/files/ambertools-1.4-gentoo.patch b/sci-chemistry/ambertools/files/ambertools-1.4-gentoo.patch new file mode 100644 index 000000000..c067928cb --- /dev/null +++ b/sci-chemistry/ambertools/files/ambertools-1.4-gentoo.patch @@ -0,0 +1,289 @@ +diff -urN amber11.orig/AmberTools/src/configure amber11/AmberTools/src/configure +--- amber11.orig/AmberTools/src/configure 2010-04-23 18:17:17.000000000 +0400 ++++ amber11/AmberTools/src/configure 2011-03-07 03:39:14.000000000 +0300 +@@ -288,11 +288,11 @@ + mpi_flag= + lex=flex + flibs_mkl= +-lapack=install +-blas=install ++lapack=skip ++blas=skip + f2c=skip +-ucpp=install +-cpp="\$(BINDIR)/ucpp -l" ++ucpp=skip ++cpp="\$(EPREFIX)/usr/bin/ucpp -l" + + #----------------------------------- + # skip building of sleap? +@@ -1241,24 +1241,24 @@ + #-------------------------------------------------------------------------- + # Configure fftw-3.2.2: + #-------------------------------------------------------------------------- +- if [ "$mdgx" = 'yes' ]; then +- mdgxflag="--prefix=$AMBERHOME --disable-fortran" +- echo +- echo "Configuring fftw-3.2.2; (may be time-consuming)" +- echo +- cd fftw-3.2.2 && \ +- env CC="$cc" CFLAGS="$cflags" ./configure $mdgxflag \ +- > ../fftw3_config.log 2>&1 +- ncerror=$? +- if [ $ncerror -gt 0 ]; then +- echo " Error: fftw configure returned $ncerror" +- echo " fftw configure failed! Check the fftw3_config.log file." +- exit 1 +- else +- echo " fftw-3.2.2 configure succeeded." +- fi +- cd .. +- fi ++ #if [ "$mdgx" = 'yes' ]; then ++ # mdgxflag="--prefix=$AMBERHOME --disable-fortran" ++ # echo ++ # echo "Configuring fftw-3.2.2; (may be time-consuming)" ++ # echo ++ # cd fftw-3.2.2 && \ ++ # env CC="$cc" CFLAGS="$cflags" ./configure $mdgxflag \ ++ # > ../fftw3_config.log 2>&1 ++ # ncerror=$? ++ # if [ $ncerror -gt 0 ]; then ++ # echo " Error: fftw configure returned $ncerror" ++ # echo " fftw configure failed! Check the fftw3_config.log file." ++ # exit 1 ++ # else ++ # echo " fftw-3.2.2 configure succeeded." ++ # fi ++ # cd .. ++ #fi + + #-------------------------------------------------------------------------- + # Set up MPI 3D-RISM in NAB and SANDER +@@ -1307,23 +1307,23 @@ + echo + echo "Configuring fftw-2.1.5; (may be time-consuming)" + echo +- cd fftw-2.1.5 +- if [ "$mpi" = 'yes' ]; then +- ./configure $rismflag --enable-mpi CC="$cc" CFLAGS="$cflags" F77="$fc" FFLAGS="$fflags" \ +- > ../fftw2_config.log 2>&1 +- else +- ./configure $rismflag CC="$cc" CFLAGS="$cflags" F77="$fc" FFLAGS="$fflags" \ +- > ../fftw2_config.log 2>&1 +- fi +- ncerror=$? +- if [ $ncerror -gt 0 ]; then +- echo " Error: fftw configure returned $ncerror" +- echo " fftw configure failed! Check the fftw2_config.log file." +- exit 1 +- else +- echo " fftw-2.1.5 configure succeeded." +- fi +- cd .. ++ # cd fftw-2.1.5 ++ # if [ "$mpi" = 'yes' ]; then ++ # ./configure $rismflag --enable-mpi CC="$cc" CFLAGS="$cflags" F77="$fc" FFLAGS="$fflags" \ ++ # > ../fftw2_config.log 2>&1 ++ # else ++ # ./configure $rismflag CC="$cc" CFLAGS="$cflags" F77="$fc" FFLAGS="$fflags" \ ++ # > ../fftw2_config.log 2>&1 ++ # fi ++ # ncerror=$? ++ # if [ $ncerror -gt 0 ]; then ++ # echo " Error: fftw configure returned $ncerror" ++ # echo " fftw configure failed! Check the fftw2_config.log file." ++ # exit 1 ++ # else ++ # echo " fftw-2.1.5 configure succeeded." ++ # fi ++ # cd .. + flibs_fftw2="\$(LIBDIR)/libdrfftw.a \$(LIBDIR)/libdfftw.a" + if [ "$mpi" = 'yes' ]; then + flibs_fftw2="\$(LIBDIR)/libdrfftw_mpi.a \$(LIBDIR)/libdfftw_mpi.a $flibs_fftw2" +diff -urN amber11.orig/AmberTools/src/Makefile amber11/AmberTools/src/Makefile +--- amber11.orig/AmberTools/src/Makefile 2010-04-14 17:36:31.000000000 +0400 ++++ amber11/AmberTools/src/Makefile 2011-03-07 03:39:38.000000000 +0300 +@@ -8,15 +8,15 @@ + + install: serial + +-serial: configured_serial $(NETCDFLIB) ++serial: configured_serial + @echo "Starting installation of ${AMBERTOOLS} serial at `date`". + # utility routines and libraries: +- (cd ucpp-1.3 && $(MAKE) $(UCPP) ) ++# (cd ucpp-1.3 && $(MAKE) $(UCPP) ) + (cd byacc && $(MAKE) install ) +- (cd arpack && $(MAKE) install ); +- (cd lapack && $(MAKE) $(LAPACK) ) +- (cd blas && $(MAKE) $(BLAS) ) +- (cd c9x-complex && $(MAKE) $(C9XCOMPLEX) ) ++# (cd arpack && $(MAKE) install ); ++# (cd lapack && $(MAKE) $(LAPACK) ) ++# (cd blas && $(MAKE) $(BLAS) ) ++# (cd c9x-complex && $(MAKE) $(C9XCOMPLEX) ) + (cd etc && $(MAKE) install ) + (cd chamber && $(MAKE) install ) + (cd pbsa && $(MAKE) install ) +@@ -30,14 +30,14 @@ + (cd ptraj && $(MAKE) install ) + + # miscellaneous: +- (cd reduce && $(MAKE) install ) ++# (cd reduce && $(MAKE) install ) + + # leap and gleap: + (cd leap && $(MAKE) install ) + (cd gleap && $(MAKE) install ) + + # nab: +- (cd cifparse && $(MAKE) install ) ++# (cd cifparse && $(MAKE) install ) + (cd nab && $(MAKE) install ) + (cd nss && $(MAKE) install ) + +@@ -50,15 +50,15 @@ + + nabonly: $(NETCDFLIB) + # utility routines and libraries: +- (cd ucpp-1.3 && $(MAKE) $(UCPP) ) ++# (cd ucpp-1.3 && $(MAKE) $(UCPP) ) + (cd byacc && $(MAKE) install ) +- (cd arpack && $(MAKE) install ); +- (cd lapack && $(MAKE) $(LAPACK) ) +- (cd blas && $(MAKE) $(BLAS) ) +- (cd c9x-complex && $(MAKE) $(C9XCOMPLEX) ) ++# (cd arpack && $(MAKE) install ); ++# (cd lapack && $(MAKE) $(LAPACK) ) ++# (cd blas && $(MAKE) $(BLAS) ) ++# (cd c9x-complex && $(MAKE) $(C9XCOMPLEX) ) + + # nab: +- (cd cifparse && $(MAKE) install ) ++# (cd cifparse && $(MAKE) install ) + (cd nab && $(MAKE) install ) + (cd nss && $(MAKE) install ) + +diff -urN amber11.orig/AmberTools/src/pbsa/Makefile amber11/AmberTools/src/pbsa/Makefile +--- amber11.orig/AmberTools/src/pbsa/Makefile 2010-04-14 17:26:17.000000000 +0400 ++++ amber11/AmberTools/src/pbsa/Makefile 2011-03-07 03:39:15.000000000 +0300 +@@ -47,10 +47,10 @@ + $(LIBDIR)/libpbsa.a $(LIBDIR)/libFpbsa.a + + #--------------------------------------------------------------------------- +-pbsa$(SFX): $(OBJ) syslib netlib c9x-complex ++pbsa$(SFX): $(OBJ) syslib + $(FC) -o pbsa$(SFX) $(OBJ) ../lib/nxtsec.o $(FLIBSF) $(LDFLAGS) + +-simplepbsa$(SFX): simplepbsa.o gopt.o libpbsa.a sfflib syslib netlib c9x-complex ++simplepbsa$(SFX): simplepbsa.o gopt.o libpbsa.a sfflib syslib + $(FC) -o simplepbsa$(SFX) simplepbsa.o gopt.o libpbsa.a \ + $(LIBDIR)/libsff.a ../lib/nxtsec.o $(FLIBSF) $(LDFLAGS) + /bin/mv simplepbsa$(SFX) $(BINDIR) +@@ -76,15 +76,15 @@ + sfflib: + cd ../sff && $(MAKE) install + +-netlib: +- cd ../lapack && $(MAKE) $(LAPACK) +- cd ../blas && $(MAKE) $(BLAS) +- cd ../arpack && $(MAKE) install +- +-c9x-complex: +- @if test $(C9XCOMPLEX) != "skip"; then \ +- cd ../c9x-complex && $(MAKE) libmc.a; \ +- fi ++#netlib: ++# cd ../lapack && $(MAKE) $(LAPACK) ++# cd ../blas && $(MAKE) $(BLAS) ++# cd ../arpack && $(MAKE) install ++ ++#c9x-complex: ++# @if test $(C9XCOMPLEX) != "skip"; then \ ++# cd ../c9x-complex && $(MAKE) libmc.a; \ ++# fi + + %.LIBPBSA.o: %.f + $(FPP) -DLIBPBSA $< > _$< +diff -urN amber11.orig/AmberTools/src/ptraj/Makefile amber11/AmberTools/src/ptraj/Makefile +--- amber11.orig/AmberTools/src/ptraj/Makefile 2010-03-31 07:05:16.000000000 +0400 ++++ amber11/AmberTools/src/ptraj/Makefile 2011-03-07 03:39:16.000000000 +0300 +@@ -60,20 +60,20 @@ + rdparm$(SFX): libs $(NETCDFLIB) $(OBJECTS) + $(CC) $(LDFLAGS) -o rdparm$(SFX) $(OBJECTS) $(LIBS) $(NETCDFLIB) $(LM) + +-ptraj$(SFX): libs netlib $(NETCDFLIB) $(OBJECTS) ++ptraj$(SFX): libs $(NETCDFLIB) $(OBJECTS) + $(CC) $(LDFLAGS) -o ptraj$(SFX) $(OBJECTS) $(LIBS) $(NETCDFLIB) $(LM) + +-ptraj.MPI$(SFX): libs netlib $(PNETCDFLIB) $(OBJECTS) ++ptraj.MPI$(SFX): libs $(PNETCDFLIB) $(OBJECTS) + $(CC) $(LDFLAGS) -o ptraj.MPI$(SFX) $(OBJECTS) $(LIBS) $(PNETCDFLIB) $(LM) + # + + libs: + cd pdb && $(MAKE) +- cd ../arpack && $(MAKE) ++# cd ../arpack && $(MAKE) + +-netlib: +- cd ../lapack; $(MAKE) $(LAPACK) +- cd ../blas; $(MAKE) $(BLAS) ++#netlib: ++# cd ../lapack; $(MAKE) $(LAPACK) ++# cd ../blas; $(MAKE) $(BLAS) + + clean: + cd pdb; $(MAKE) clean +diff -urN amber11.orig/AmberTools/src/ptraj/netcdf_ptraj.h amber11/AmberTools/src/ptraj/netcdf_ptraj.h +--- amber11.orig/AmberTools/src/ptraj/netcdf_ptraj.h 2010-03-31 07:05:16.000000000 +0400 ++++ amber11/AmberTools/src/ptraj/netcdf_ptraj.h 2011-03-07 03:39:17.000000000 +0300 +@@ -4,7 +4,7 @@ + # include "../pnetcdf/include/pnetcdf.h" + # define nc_strerror ncmpi_strerror + # else +-# include "../netcdf/include/netcdf.h" ++# include <netcdf.h> + # endif + #endif + +diff -urN amber11.orig/AmberTools/src/ptraj/ptraj.h amber11/AmberTools/src/ptraj/ptraj.h +--- amber11.orig/AmberTools/src/ptraj/ptraj.h 2010-03-31 07:05:16.000000000 +0400 ++++ amber11/AmberTools/src/ptraj/ptraj.h 2011-03-07 03:39:17.000000000 +0300 +@@ -94,7 +94,7 @@ + #define nc_strerror ncmpi_strerror + #include "../pnetcdf/include/pnetcdf.h" + #else +-#include "../netcdf/include/netcdf.h" ++#include <netcdf.h> + #endif + #endif + +diff -urN amber11.orig/AmberTools/src/sqm/Makefile amber11/AmberTools/src/sqm/Makefile +--- amber11.orig/AmberTools/src/sqm/Makefile 2010-04-14 16:13:28.000000000 +0400 ++++ amber11/AmberTools/src/sqm/Makefile 2011-03-07 03:39:17.000000000 +0300 +@@ -77,7 +77,7 @@ + install: sqm$(SFX) + mv sqm$(SFX) $(BINDIR) + +-sqm$(SFX): $(SQMOBJ) $(QMOBJ) netlib sys ++sqm$(SFX): $(SQMOBJ) $(QMOBJ) sys + $(FC) -o sqm$(SFX) $(SQMOBJ) $(QMOBJ) $(FLIBSF) ../lib/sys.a $(LDFLAGS) + + #-----------LIBS +@@ -93,10 +93,10 @@ + sys: + cd ../lib; $(MAKE) sys.a + +-netlib: +- cd ../lapack; $(MAKE) $(LAPACK) +- cd ../blas; $(MAKE) $(BLAS) +- cd ../arpack && $(MAKE) install ++#netlib: ++# cd ../lapack; $(MAKE) $(LAPACK) ++# cd ../blas; $(MAKE) $(BLAS) ++# cd ../arpack && $(MAKE) install + + clean: + /bin/rm -f *.o _*.f *.mod *.d sqm$(SFX) |