diff options
Diffstat (limited to 'science/tinker')
| -rw-r--r-- | science/tinker/Makefile | 3 | ||||
| -rw-r--r-- | science/tinker/distinfo | 6 | ||||
| -rw-r--r-- | science/tinker/files/patch-cmake_CMakeLists.txt | 15 | ||||
| -rw-r--r-- | science/tinker/files/patch-make_Makefile | 13 | ||||
| -rw-r--r-- | science/tinker/pkg-descr | 27 | ||||
| -rw-r--r-- | science/tinker/pkg-plist | 2 |
6 files changed, 38 insertions, 28 deletions
diff --git a/science/tinker/Makefile b/science/tinker/Makefile index a62f2268609b..5723eb9b39db 100644 --- a/science/tinker/Makefile +++ b/science/tinker/Makefile @@ -1,5 +1,6 @@ PORTNAME= tinker -DISTVERSION= 25.3 +DISTVERSION= 25.5 +PORTREVISION= 1 CATEGORIES= science MASTER_SITES= https://dasher.wustl.edu/tinker/downloads/ diff --git a/science/tinker/distinfo b/science/tinker/distinfo index 7ca60014bed4..b452890259c0 100644 --- a/science/tinker/distinfo +++ b/science/tinker/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1753634645 -SHA256 (tinker-25.3.tar.gz) = d536f1d4d0d7d4394b3b3d88a52cf12ed3489312ac2ad9c6ce4d198bd681e36c -SIZE (tinker-25.3.tar.gz) = 80772142 +TIMESTAMP = 1759481421 +SHA256 (tinker-25.5.tar.gz) = 10e24742d262a09a4b191eb73ef994cc8987e1e5e18ac7759420b36f07a02036 +SIZE (tinker-25.5.tar.gz) = 81137927 diff --git a/science/tinker/files/patch-cmake_CMakeLists.txt b/science/tinker/files/patch-cmake_CMakeLists.txt new file mode 100644 index 000000000000..e4d2d621ed7f --- /dev/null +++ b/science/tinker/files/patch-cmake_CMakeLists.txt @@ -0,0 +1,15 @@ +--- cmake/CMakeLists.txt.orig 2025-10-03 08:52:37 UTC ++++ cmake/CMakeLists.txt +@@ -68,12 +68,6 @@ set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE) + + # Set compiler flags + +-if(APPLE) +- set(ARCH_FLAGS "-mtune=native") +-else() +- set(ARCH_FLAGS "-march=native") +-endif() +- + if(WIN32) + if(CMAKE_Fortran_COMPILER_ID MATCHES "Intel") + set(CMAKE_Fortran_FLAGS_RELEASE "/O3 /QxHost /Qip- /Qprec-div- /w") diff --git a/science/tinker/files/patch-make_Makefile b/science/tinker/files/patch-make_Makefile index 4b7b308532ab..7e1f679a86a0 100644 --- a/science/tinker/files/patch-make_Makefile +++ b/science/tinker/files/patch-make_Makefile @@ -1,15 +1,6 @@ ---- make/Makefile.orig 2024-05-04 16:08:28 UTC +--- make/Makefile.orig 2025-09-30 16:25:57 UTC +++ make/Makefile -@@ -68,7 +68,7 @@ F77FLAGS = -c - - F77 = gfortran - F77FLAGS = -c --OPTFLAGS = -Ofast -march=native -fopenmp -+OPTFLAGS = -Ofast $(PORT_SIMD_FLAGS) -fopenmp - OPTFLAGS = -Ofast -fopenmp - OPTFLAGS = -Og -g -fbacktrace -fcheck=bounds -Wunused -Wmaybe-uninitialized - LIBDIR = -L. -L$(TINKER_LIBDIR)/linux -Wl,--no-as-needed -ldl -@@ -829,138 +829,138 @@ rename_bin: +@@ -813,138 +813,138 @@ rename_bin: cat *.f *.c > tinker.txt rename_bin: diff --git a/science/tinker/pkg-descr b/science/tinker/pkg-descr index bd18a27c4744..1cd6d0590002 100644 --- a/science/tinker/pkg-descr +++ b/science/tinker/pkg-descr @@ -1,14 +1,15 @@ -Tinker is a set of small programs for doing general purpose molecular -modeling calculations. Tools are included for energy minimizations, -geometry calculations, simulated annealing, molecular dynamics, and -molecular analysis calculations. Tools for converting coordinate sets -are also provided. Tinker employs several force fields and minimization -techniques. +Tinker is a comprehensive and versatile molecular modeling software package +designed for molecular mechanics and dynamics simulations, with specialized +capabilities for biopolymers. It provides a complete set of tools for +energy minimizations, geometry calculations, simulated annealing, and +molecular dynamics. -This port sets the maxatm value to 2500 atoms. This should be -sufficient for most molecular systems. Should you need to work with -larger systems you can set the maxatm parameter in the sizes.i file -located in the tinker/source directory and recompile. Note that if it -is set too large that tinker programs will abort and core dump. - -For more information about Tinker see: +Tinker supports a wide array of force fields, including Amber, CHARMM, +OPLS, MMFF94, and advanced polarizable models like AMOEBA. It features +atomic multipole-based electrostatics with explicit dipole polarizability +and various continuum solvation treatments. The software offers efficient +truncated Newton optimization, normal mode vibrational analysis, and +free energy calculations. It also includes algorithms for conformational +searches, global optimization, and transition state location. Written in +Fortran 95, Tinker is a modular and extensible system, widely used in +computational chemistry and biophysics. diff --git a/science/tinker/pkg-plist b/science/tinker/pkg-plist index b0f9367ade44..723615e476ff 100644 --- a/science/tinker/pkg-plist +++ b/science/tinker/pkg-plist @@ -96,7 +96,9 @@ bin/xyzpdb %%DATADIR%%/params/mmff94.prm %%DATADIR%%/params/mmff94s.prm %%DATADIR%%/params/oplsaa08.prm +%%DATADIR%%/params/oplsaa24.prm %%DATADIR%%/params/oplsaal.prm +%%DATADIR%%/params/oplsaam.prm %%DATADIR%%/params/oplsua.prm %%DATADIR%%/params/smoothaa.prm %%DATADIR%%/params/smoothua.prm |