new file: g/GROMACS/GROMACS-2018.1-intel-2017c-hybrid-single-PLUMED.eb

g/GROMACS/GROMACS-2018.1-intel-2017c-hybrid-single-PLUMED.eb

@@ -0,0 +1,36 @@
+# IT4Innovations 2018
+
+name = 'GROMACS'
+version = '2018.1'
+versionsuffix = '-hybrid-single-PLUMED'
+
+homepage = 'http://www.gromacs.org'
+description = """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."""
+
+toolchain = {'name': 'intel', 'version': '2017c'}
+toolchainopts = {'openmp': True, 'usempi': True}
+
+source_urls = ['http://ftp.gromacs.org/pub/gromacs/']
+sources = [SOURCELOWER_TAR_GZ]
+
+#preconfigopts = 'plumed patch -p -e gromacs-2016.5 &&'
+#preconfigopts = 'plumed patch -p --runtime &&'
+
+configopts = ' -DGMX_GPU=OFF  -DBUILD_SHARED_LIBS=OFF  -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=OFF  -DGMX_SIMD=AVX2_256  -DGMX_BUILD_OWN_FFTW=ON  -DGMX_MPI=ON'
+
+builddependencies = [
+    ('CMake', '3.13.1', '', True),
+]
+
+dependencies = [
+    ('Boost', '1.68.0', '-serial'),
+    ('PLUMED', '2.4.2')
+]
+
+sanity_check_paths = {
+    'files': ['bin/gmx_mpi'],
+    'dirs': [''],
+}
+
+moduleclass = 'bio'