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gromacs: Update to 2019.2, a version which has a plumed patch. All te…

…sts passed serial and MPI.
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dstrubbe committed Jun 28, 2019
1 parent c428369 commit a28aa8c1bf6d5d3b19827b08be98d27b9de8e790
Showing with 8 additions and 14 deletions.
  1. +8 −14 science/gromacs/Portfile
@@ -11,8 +11,8 @@ PortGroup linear_algebra 1.0

name gromacs
# not all versions have patches available for plumed; subport's patch will fail if not there
version 2016.5
revision 1
# find list at https://www.plumed.org/doc-v2.5/user-doc/html/_code_specific_notes.html
version 2019.2
categories science math
license LGPL-2.1
maintainers {dstrubbe @dstrubbe} openmaintainer
@@ -30,10 +30,11 @@ platforms darwin
homepage http://www.gromacs.org/
master_sites http://ftp.gromacs.org/pub/gromacs

# md5 published at http://www.gromacs.org/Downloads
checksums rmd160 10d8808e8c5b04702d83f385f78c0d9effdfa266 \
sha256 57db26c6d9af84710a1e0c47a1f5bf63a22641456448dcd2eeb556ebd14e0b7c \
md5 f41807e5b2911ccb547a3fd11f105d47
# md5 as on http://manual.gromacs.org/documentation/2019.2/download.html
checksums rmd160 e59309b1a9d0de14a547f7727d4f4915aa3a6df7 \
sha256 bcbf5cc071926bc67baa5be6fb04f0986a2b107e1573e15fadcb7d7fc4fb9f7e \
md5 9978498d904ec81f50796b3cdaa9c5df \
size 33437869

depends_build-append \
port:pkgconfig
@@ -82,13 +83,6 @@ post-test {
# look into this:
#NOTE: Regression tests have not been run. If you want to run them from the build system, get the correct version of the regression tests package and set REGRESSIONTEST_PATH in CMake to point to it, or set REGRESSIONTEST_DOWNLOAD=ON.

# I encountered this problem with the last test, when using MPI:
#Program mdrun-mpi-test, VERSION 5.1.4
#Memory allocation/freeing error:
#Character buffer too small!
#For more information and tips for troubleshooting, please check the GROMACS
#website at http://www.gromacs.org/Documentation/Errors

subport gromacs-plumed {
description ${description}: \
(THIS PORT INSTALLS A VERSION OF GROMACS PATCHED WITH PLUMED)
@@ -113,7 +107,7 @@ subport gromacs-plumed {
# override the choice setting the PLUMED_KERNEL environment variable.
# Also notice that gromacs version is hardcoded here. Plumed patch is not always
# updated when gromacs is.
exec ${prefix}/bin/plumed patch --mdroot=${worksrcpath} -e gromacs-2016.4 --runtime -p
exec ${prefix}/bin/plumed patch --mdroot=${worksrcpath} -e gromacs-2019.2 --runtime -p
}
notes "
PLUMED is linked with runtime binding. By setting the environment variable PLUMED_KERNEL\

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