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| author | Yuri Victorovich <yuri@FreeBSD.org> | 2024-04-14 15:59:14 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2024-04-14 19:07:35 +0000 |
| commit | 8f98d16693a03cc5102e9f6518035692910ea999 (patch) | |
| tree | c8527975f879fa6af1b2b8f8f84ee19f9605d543 /science | |
| parent | 47f81be6be22735bb62e686a5481bf4b602938bd (diff) | |
| download | ports-8f98d16693a03cc5102e9f6518035692910ea999.tar.gz ports-8f98d16693a03cc5102e9f6518035692910ea999.zip | |
science/tinker: update 8.10.5 → 8.11.1
Reported by: portscout
Diffstat (limited to 'science')
| -rw-r--r-- | science/tinker/Makefile | 13 | ||||
| -rw-r--r-- | science/tinker/distinfo | 6 | ||||
| -rw-r--r-- | science/tinker/files/patch-make_Makefile | 18 | ||||
| -rw-r--r-- | science/tinker/pkg-plist | 6 |
4 files changed, 28 insertions, 15 deletions
diff --git a/science/tinker/Makefile b/science/tinker/Makefile index 72b6a296d2c6..6de3707bb4d7 100644 --- a/science/tinker/Makefile +++ b/science/tinker/Makefile @@ -1,6 +1,5 @@ PORTNAME= tinker -DISTVERSION= 8.10.5 -PORTREVISION= 1 +DISTVERSION= 8.11.1 CATEGORIES= science MASTER_SITES= https://dasher.wustl.edu/tinker/downloads/ @@ -78,6 +77,16 @@ post-install-EXAMPLES-on: 0README *.make *.dyn *.int *.frac *.key *.seq *.pdb *.xyz \ ${STAGEDIR}${EXAMPLESDIR} +do-test: + ${RM} -r ${WRKSRC}/bin + ${LN} -s ${STAGEDIR}${PREFIX}/bin ${WRKSRC}/bin + cd ${WRKSRC}/test && \ + for test_run in *.run; do \ + ${ECHO} "Running test $${test_run} ..." && \ + ./$${test_run} && \ + ${ECHO} "Test $${test_run} suceeded"; \ + done + benchmarks: stage .for n in 1 2 3 4 5 6 7 8 9 @cd ${BUILD_WRKSRC}/../bench && ./bench${n}.run diff --git a/science/tinker/distinfo b/science/tinker/distinfo index 3237f17d500a..7f0aa845abc3 100644 --- a/science/tinker/distinfo +++ b/science/tinker/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1686102562 -SHA256 (tinker-8.10.5.tar.gz) = 4673783f1d8f369c9e90add6f8be4aeb8a6969525fd8c09b6f97b7ca93294e94 -SIZE (tinker-8.10.5.tar.gz) = 70068463 +TIMESTAMP = 1713071651 +SHA256 (tinker-8.11.1.tar.gz) = cdbf2dfb5e43c3438b27ac8b767c9290ae2948e62333149babd72a6811963731 +SIZE (tinker-8.11.1.tar.gz) = 74273877 diff --git a/science/tinker/files/patch-make_Makefile b/science/tinker/files/patch-make_Makefile index 4781c07cc428..e1f412c1b22f 100644 --- a/science/tinker/files/patch-make_Makefile +++ b/science/tinker/files/patch-make_Makefile @@ -1,15 +1,15 @@ ---- make/Makefile.orig 2023-03-09 06:01:09 UTC +--- make/Makefile.orig 2024-04-08 01:19:41 UTC +++ make/Makefile -@@ -87,7 +87,7 @@ APBS_LIBS = -lapbsmainroutines -lapbs -lmaloc -lapbsbl +@@ -86,7 +86,7 @@ F77FLAGS = -c + F77 = gfortran F77FLAGS = -c - #OPTFLAGS = -Ofast -march=native -fopenmp --OPTFLAGS = -Ofast -mssse3 -fopenmp +-OPTFLAGS = -Ofast -march=native -fopenmp +OPTFLAGS = -Ofast $(PORT_SIMD_FLAGS) -fopenmp - #OPTFLAGS = -Og -fbacktrace -fcheck=bounds -Wunused -Wmaybe-uninitialized + #OPTFLAGS = -Ofast -fopenmp + #OPTFLAGS = -Og -g -fbacktrace -fcheck=bounds -Wunused -Wmaybe-uninitialized LIBDIR = -L. -L$(TINKER_LIBDIR)/macos - LIBS = -@@ -818,136 +818,136 @@ listing: +@@ -829,138 +829,138 @@ rename_bin: cat *.f *.c > tinker.txt rename_bin: @@ -63,6 +63,7 @@ - mv testpair.x $(BINDIR)/testpair - mv testpol.x $(BINDIR)/testpol - mv testrot.x $(BINDIR)/testrot +- mv testsurf.x $(BINDIR)/testsurf - mv testvir.x $(BINDIR)/testvir - mv timer.x $(BINDIR)/timer - mv timerot.x $(BINDIR)/timerot @@ -127,6 +128,7 @@ + ${BSD_INSTALL_PROGRAM} testpair.x $(BINDIR)/testpair + ${BSD_INSTALL_PROGRAM} testpol.x $(BINDIR)/testpol + ${BSD_INSTALL_PROGRAM} testrot.x $(BINDIR)/testrot ++ ${BSD_INSTALL_PROGRAM} testsurf.x $(BINDIR)/testsurf + ${BSD_INSTALL_PROGRAM} testvir.x $(BINDIR)/testvir + ${BSD_INSTALL_PROGRAM} timer.x $(BINDIR)/timer + ${BSD_INSTALL_PROGRAM} timerot.x $(BINDIR)/timerot @@ -193,6 +195,7 @@ - mv testpair.x $(BINDIR)/testpair.exe - mv testpol.x $(BINDIR)/testpol.exe - mv testrot.x $(BINDIR)/testrot.exe +- mv testsurf.x $(BINDIR)/testsurf.exe - mv testvir.x $(BINDIR)/testvir.exe - mv timer.x $(BINDIR)/timer.exe - mv timerot.x $(BINDIR)/timerot.exe @@ -257,6 +260,7 @@ + ${BSD_INSTALL_PROGRAM} testpair.x $(BINDIR)/testpair.exe + ${BSD_INSTALL_PROGRAM} testpol.x $(BINDIR)/testpol.exe + ${BSD_INSTALL_PROGRAM} testrot.x $(BINDIR)/testrot.exe ++ ${BSD_INSTALL_PROGRAM} testsurf.x $(BINDIR)/testsurf.exe + ${BSD_INSTALL_PROGRAM} testvir.x $(BINDIR)/testvir.exe + ${BSD_INSTALL_PROGRAM} timer.x $(BINDIR)/timer.exe + ${BSD_INSTALL_PROGRAM} timerot.x $(BINDIR)/timerot.exe diff --git a/science/tinker/pkg-plist b/science/tinker/pkg-plist index 93c386919f9f..04f2dc7f3175 100644 --- a/science/tinker/pkg-plist +++ b/science/tinker/pkg-plist @@ -48,6 +48,7 @@ bin/testhess bin/testpair bin/testpol bin/testrot +bin/testsurf bin/testvir bin/timer bin/timerot @@ -63,7 +64,6 @@ bin/xyzint bin/xyzmol2 bin/xyzpdb %%DATADIR%%/params/0README -%%DATADIR%%/params/amber14sb.prm %%DATADIR%%/params/amber94.prm %%DATADIR%%/params/amber96.prm %%DATADIR%%/params/amber98.prm @@ -72,6 +72,7 @@ bin/xyzpdb %%DATADIR%%/params/amoeba04.prm %%DATADIR%%/params/amoeba09.prm %%DATADIR%%/params/amoebabio09.prm +%%DATADIR%%/params/amoebabio18-hfc23.prm %%DATADIR%%/params/amoebabio18.prm %%DATADIR%%/params/amoebail22.prm %%DATADIR%%/params/amoebanuc17.prm @@ -83,7 +84,6 @@ bin/xyzpdb %%DATADIR%%/params/charmm22.prm %%DATADIR%%/params/charmm22cmap.prm %%DATADIR%%/params/dang.prm -%%DATADIR%%/params/hippo19.prm %%DATADIR%%/params/hoch.prm %%DATADIR%%/params/iwater.prm %%DATADIR%%/params/mm2.prm @@ -92,7 +92,6 @@ bin/xyzpdb %%DATADIR%%/params/mmff.prm %%DATADIR%%/params/oplsaa.prm %%DATADIR%%/params/oplsaal.prm -%%DATADIR%%/params/oplsaam.prm %%DATADIR%%/params/oplsua.prm %%DATADIR%%/params/smoothaa.prm %%DATADIR%%/params/smoothua.prm @@ -100,6 +99,7 @@ bin/xyzpdb %%DATADIR%%/params/water03.prm %%DATADIR%%/params/water14.prm %%DATADIR%%/params/water21.prm +%%DATADIR%%/params/water22.prm %%DATADIR%%/test/0README %%DATADIR%%/test/anion.dat %%DATADIR%%/test/anion.dyn0 |