From 63c6b444617f81dc386faed7fb088a6b1e2c4e7b Mon Sep 17 00:00:00 2001
From: Caubet Serrabou Marc <caubet_m@pmod6.psi.ch>
Date: Mon, 15 Oct 2018 17:05:31 +0200
Subject: [PATCH] Added SandBox/gromacs

---
 SandBox/gromacs/build          | 21 +++++++++++++++++++++
 SandBox/gromacs/files/variants |  3 +++
 SandBox/gromacs/modulefile     | 18 ++++++++++++++++++
 SandBox/gromacs/with_modules   |  3 +++
 4 files changed, 45 insertions(+)
 create mode 100755 SandBox/gromacs/build
 create mode 100644 SandBox/gromacs/files/variants
 create mode 100644 SandBox/gromacs/modulefile
 create mode 100644 SandBox/gromacs/with_modules

diff --git a/SandBox/gromacs/build b/SandBox/gromacs/build
new file mode 100755
index 0000000..c0d261b
--- /dev/null
+++ b/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"
+}
diff --git a/SandBox/gromacs/files/variants b/SandBox/gromacs/files/variants
new file mode 100644
index 0000000..d05d535
--- /dev/null
+++ b/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
+
diff --git a/SandBox/gromacs/modulefile b/SandBox/gromacs/modulefile
new file mode 100644
index 0000000..c8d4b82
--- /dev/null
+++ b/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.
+"
+
diff --git a/SandBox/gromacs/with_modules b/SandBox/gromacs/with_modules
new file mode 100644
index 0000000..ed4bb88
--- /dev/null
+++ b/SandBox/gromacs/with_modules
@@ -0,0 +1,3 @@
+gcc/8.2.0
+openmpi/3.1.1
+Python/2.7.14