git: 31745d2619e6 - main - science/tinker: Update 8.10.2 → 8.10.5
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Date: Wed, 07 Jun 2023 04:45:28 UTC
The branch main has been updated by yuri:
URL: https://cgit.FreeBSD.org/ports/commit/?id=31745d2619e6fb51e1c0f5c7e474bbf8e562b84d
commit 31745d2619e6fb51e1c0f5c7e474bbf8e562b84d
Author: Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2023-06-07 03:36:03 +0000
Commit: Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2023-06-07 04:45:24 +0000
science/tinker: Update 8.10.2 → 8.10.5
Reported by: portscout
---
science/tinker/Makefile | 5 ++---
science/tinker/distinfo | 6 +++---
science/tinker/files/patch-make_Makefile | 21 ++++++---------------
science/tinker/pkg-plist | 28 ++++++++++++++++++++++------
4 files changed, 33 insertions(+), 27 deletions(-)
diff --git a/science/tinker/Makefile b/science/tinker/Makefile
index cad65ea47aa3..139976dfc474 100644
--- a/science/tinker/Makefile
+++ b/science/tinker/Makefile
@@ -1,6 +1,5 @@
PORTNAME= tinker
-DISTVERSION= 8.10.2
-PORTREVISION= 2
+DISTVERSION= 8.10.5
CATEGORIES= science
MASTER_SITES= https://dasher.wustl.edu/tinker/downloads/
@@ -22,7 +21,7 @@ BUILD_WRKSRC= ${WRKSRC}/source
INSTALL_WRKSRC= ${WRKSRC}/source
MAKE_ENV= HAVE_G2C=yes
-MAKE_ARGS= RANLIB=ranlib BINDIR=${STAGEDIR}${PREFIX}/bin
+MAKE_ARGS= RANLIB=ranlib BINDIR=${STAGEDIR}${PREFIX}/bin LIBS="${LOCALBASE}/lib/libfftw3.a ${LOCALBASE}/lib/libfftw3_threads.a"
MAKEFILE= ${WRKSRC}/make/Makefile
EXTRACT_AFTER_ARGS=--exclude fftw --exclude windows --exclude macosx
diff --git a/science/tinker/distinfo b/science/tinker/distinfo
index a4b276b6d825..3237f17d500a 100644
--- a/science/tinker/distinfo
+++ b/science/tinker/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1649951980
-SHA256 (tinker-8.10.2.tar.gz) = 7481769f3d61f81ab98e6a0950520693a6d078c4048998f388efb72c20adde40
-SIZE (tinker-8.10.2.tar.gz) = 72009856
+TIMESTAMP = 1686102562
+SHA256 (tinker-8.10.5.tar.gz) = 4673783f1d8f369c9e90add6f8be4aeb8a6969525fd8c09b6f97b7ca93294e94
+SIZE (tinker-8.10.5.tar.gz) = 70068463
diff --git a/science/tinker/files/patch-make_Makefile b/science/tinker/files/patch-make_Makefile
index 8e315337a050..5f647f400faf 100644
--- a/science/tinker/files/patch-make_Makefile
+++ b/science/tinker/files/patch-make_Makefile
@@ -1,22 +1,13 @@
---- make/Makefile.orig 2022-01-13 23:40:10 UTC
+--- make/Makefile.orig 2023-03-09 06:01:09 UTC
+++ make/Makefile
-@@ -68,7 +68,7 @@ APBS_LIBS = -lapbsmainroutines -lapbs -lmaloc -lapbsbl
-
- F77 = gfortran
- F77FLAGS = -c
--OPTFLAGS = -Ofast -march=native -fopenmp
-+OPTFLAGS = -Ofast -fopenmp
- #OPTFLAGS = -Ofast -msse3 -fopenmp
- #OPTFLAGS = -Og -fbacktrace -fcheck=bounds -Wunused -Wmaybe-uninitialized
- LIBDIR = -L. -L$(TINKER_LIBDIR)/linux -Wl,--no-as-needed -ldl
-@@ -803,136 +803,136 @@ listing:
+@@ -818,136 +818,136 @@ listing:
cat *.f *.c > tinker.txt
rename_bin:
- mv alchemy.x $(BINDIR)/alchemy
- mv analyze.x $(BINDIR)/analyze
- mv anneal.x $(BINDIR)/anneal
-- mv archive.x $(BINDIR)/archive
+- mv arcedit.x $(BINDIR)/arcedit
- mv bar.x $(BINDIR)/bar
- mv correlate.x $(BINDIR)/correlate
- mv critical.x $(BINDIR)/critical
@@ -80,7 +71,7 @@
+ ${BSD_INSTALL_PROGRAM} alchemy.x $(BINDIR)/alchemy
+ ${BSD_INSTALL_PROGRAM} analyze.x $(BINDIR)/analyze
+ ${BSD_INSTALL_PROGRAM} anneal.x $(BINDIR)/anneal
-+ ${BSD_INSTALL_PROGRAM} archive.x $(BINDIR)/archive
++ ${BSD_INSTALL_PROGRAM} arcedit.x $(BINDIR)/arcedit
+ ${BSD_INSTALL_PROGRAM} bar.x $(BINDIR)/bar
+ ${BSD_INSTALL_PROGRAM} correlate.x $(BINDIR)/correlate
+ ${BSD_INSTALL_PROGRAM} critical.x $(BINDIR)/critical
@@ -146,7 +137,7 @@
- mv alchemy.x $(BINDIR)/alchemy.exe
- mv analyze.x $(BINDIR)/analyze.exe
- mv anneal.x $(BINDIR)/anneal.exe
-- mv archive.x $(BINDIR)/archive.exe
+- mv arcedit.x $(BINDIR)/arcedit.exe
- mv bar.x $(BINDIR)/bar.exe
- mv correlate.x $(BINDIR)/correlate.exe
- mv critical.x $(BINDIR)/critical.exe
@@ -210,7 +201,7 @@
+ ${BSD_INSTALL_PROGRAM} alchemy.x $(BINDIR)/alchemy.exe
+ ${BSD_INSTALL_PROGRAM} analyze.x $(BINDIR)/analyze.exe
+ ${BSD_INSTALL_PROGRAM} anneal.x $(BINDIR)/anneal.exe
-+ ${BSD_INSTALL_PROGRAM} archive.x $(BINDIR)/archive.exe
++ ${BSD_INSTALL_PROGRAM} arcedit.x $(BINDIR)/arcedit.exe
+ ${BSD_INSTALL_PROGRAM} bar.x $(BINDIR)/bar.exe
+ ${BSD_INSTALL_PROGRAM} correlate.x $(BINDIR)/correlate.exe
+ ${BSD_INSTALL_PROGRAM} critical.x $(BINDIR)/critical.exe
diff --git a/science/tinker/pkg-plist b/science/tinker/pkg-plist
index cb3939f54c62..93c386919f9f 100644
--- a/science/tinker/pkg-plist
+++ b/science/tinker/pkg-plist
@@ -1,7 +1,7 @@
bin/alchemy
bin/analyze
bin/anneal
-bin/archive
+bin/arcedit
bin/bar
bin/correlate
bin/critical
@@ -63,6 +63,7 @@ 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 +73,7 @@ bin/xyzpdb
%%DATADIR%%/params/amoeba09.prm
%%DATADIR%%/params/amoebabio09.prm
%%DATADIR%%/params/amoebabio18.prm
+%%DATADIR%%/params/amoebail22.prm
%%DATADIR%%/params/amoebanuc17.prm
%%DATADIR%%/params/amoebaplus.prm
%%DATADIR%%/params/amoebapro04.prm
@@ -81,6 +83,7 @@ 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
@@ -89,6 +92,7 @@ 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
@@ -107,6 +111,13 @@ bin/xyzpdb
%%DATADIR%%/test/argon.key
%%DATADIR%%/test/argon.log
%%DATADIR%%/test/argon.run
+%%DATADIR%%/test/cation.ckey
+%%DATADIR%%/test/cation.cxyz
+%%DATADIR%%/test/cation.log
+%%DATADIR%%/test/cation.rkey
+%%DATADIR%%/test/cation.run
+%%DATADIR%%/test/cation.rxyz
+%%DATADIR%%/test/clean.make
%%DATADIR%%/test/cluster.dat
%%DATADIR%%/test/cluster.key
%%DATADIR%%/test/cluster.log
@@ -116,11 +127,11 @@ bin/xyzpdb
%%DATADIR%%/test/crambin.log
%%DATADIR%%/test/crambin.pdb
%%DATADIR%%/test/crambin.run
-%%DATADIR%%/test/cyclohex.boat
-%%DATADIR%%/test/cyclohex.chair
-%%DATADIR%%/test/cyclohex.key
-%%DATADIR%%/test/cyclohex.log
-%%DATADIR%%/test/cyclohex.run
+%%DATADIR%%/test/cyclohexane.boat
+%%DATADIR%%/test/cyclohexane.chair
+%%DATADIR%%/test/cyclohexane.key
+%%DATADIR%%/test/cyclohexane.log
+%%DATADIR%%/test/cyclohexane.run
%%DATADIR%%/test/dhfr.dyn
%%DATADIR%%/test/dhfr.key
%%DATADIR%%/test/dhfr.log
@@ -198,9 +209,14 @@ bin/xyzpdb
%%DATADIR%%/test/salt.key
%%DATADIR%%/test/salt.log
%%DATADIR%%/test/salt.run
+%%DATADIR%%/test/vasopressin.key
+%%DATADIR%%/test/vasopressin.log
+%%DATADIR%%/test/vasopressin.run
+%%DATADIR%%/test/vasopressin.xyz
%%DATADIR%%/test/water.amoeba
%%DATADIR%%/test/water.hippo
%%DATADIR%%/test/water.log
%%DATADIR%%/test/water.pot
%%DATADIR%%/test/water.run
+%%DATADIR%%/test/water.tip3p
%%DATADIR%%/test/water.xyz