Added SandBox/gromacs

SandBox/gromacs/build

@@ -0,0 +1,21 @@
+#!/usr/bin/env modbuild
+
+pbuild::set_download_url "http://ftp.gromacs.org/pub/$P/$P-${V_PKG}.tar.gz"
+
+pbuild::add_to_group 'SandBox'
+
+pbuild::install_docfiles ACKNOWLEDGMENTS COPYING MANIFEST README.txt
+
+pbuild::pre_configure() {
+	pbuild::add_configure_args "-DCMAKE_BUILD_TYPE=RELEASE"
+	pbuild::add_configure_args "-DGMX_MPI=on"
+        
+        if pbuild::use_flag dp ; then
+		pbuild::add_configure_args "-DGFMX_DOUBLE=on"
+        fi
+        if pbuild::use_flag sp ; then
+		pbuild::add_configure_args "-DGFMX_DOUBLE=off"
+        fi
+ 	pbuild::add_configure_args "-DGMX_GPU=off"
+	pbuild::add_configure_args "-DGMX_BUILD_OWN_FFTW=on"
+}

SandBox/gromacs/files/variants

@@ -0,0 +1,3 @@
+gromacs/2018.3_dp		   unstable	   gcc/8.2.0 openmpi/3.1.1 Python/2.7.14 b:cmake/3.9.6
+gromacs/2018.3_sp                  unstable        gcc/8.2.0 openmpi/3.1.1 Python/2.7.14 b:cmake/3.9.6
+

SandBox/gromacs/modulefile

@@ -0,0 +1,18 @@
+#%Module1.0
+
+module-whatis		"GROMACS is a versatile package to perform molecular dynamics"
+module-url		"http://www.gromacs.org/"
+module-license		"See PREFIX/share/doc/COPYING"
+module-maintainer	"Marc Caubet <marc.caubet@psi.ch>"
+module-help		"
+GROMACS is a versatile package to perform molecular dynamics, i.e. simulate
+the Newtonian equations of motion for systems with hundreds to millions of
+particles.
+
+It is primarily designed for biochemical molecules like proteins, lipids and
+nucleic acids that have a lot of complicated bonded interactions, but since
+GROMACS is extremely fast at calculating the nonbonded interactions (that
+usually dominate simulations) many groups are also using it for research on
+non-biological systems, e.g. polymers.
+"
+

SandBox/gromacs/with_modules

@@ -0,0 +1,3 @@
+gcc/8.2.0
+openmpi/3.1.1
+Python/2.7.14