diff --git a/easyblocks/g/gromacs.py b/easyblocks/g/gromacs.py
new file mode 100644
index 0000000000000000000000000000000000000000..54780e7ec30b96b7d4a6c06f421b8bae93c140f4
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+++ b/easyblocks/g/gromacs.py
@@ -0,0 +1,441 @@
+##
+# Copyright 2013 Ghent University
+#
+# This file is part of EasyBuild,
+# originally created by the HPC team of Ghent University (http://ugent.be/hpc/en),
+# with support of Ghent University (http://ugent.be/hpc),
+# the Flemish Supercomputer Centre (VSC) (https://www.vscentrum.be),
+# Flemish Research Foundation (FWO) (http://www.fwo.be/en)
+# and the Department of Economy, Science and Innovation (EWI) (http://www.ewi-vlaanderen.be/en).
+#
+# https://github.com/easybuilders/easybuild
+#
+# EasyBuild is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation v2.
+#
+# EasyBuild is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with EasyBuild. If not, see <http://www.gnu.org/licenses/>.
+##
+"""
+EasyBuild support for building and installing GROMACS, implemented as an easyblock
+
+@author: Kenneth Hoste (Ghent University)
+@author: Ward Poelmans (Ghent University)
+@author: Benjamin Roberts (The University of Auckland)
+@author: Luca Marsella (CSCS)
+@author: Guilherme Peretti-Pezzi (CSCS)
+@author: Oliver Stueker (Compute Canada/ACENET)
+"""
+import glob
+import os
+import re
+import shutil
+from distutils.version import LooseVersion
+
+import easybuild.tools.environment as env
+import easybuild.tools.toolchain as toolchain
+from easybuild.easyblocks.generic.configuremake import ConfigureMake
+from easybuild.easyblocks.generic.cmakemake import CMakeMake
+from easybuild.framework.easyconfig import CUSTOM
+from easybuild.tools.build_log import EasyBuildError
+from easybuild.tools.config import build_option
+from easybuild.tools.filetools import download_file, extract_file, which
+from easybuild.tools.modules import get_software_libdir, get_software_root, get_software_version
+from easybuild.tools.run import run_cmd
+from easybuild.tools.systemtools import get_platform_name , get_shared_lib_ext
+
+
+class EB_GROMACS(CMakeMake):
+ """Support for building/installing GROMACS."""
+
+ @staticmethod
+ def extra_options():
+ extra_vars = {
+ 'double_precision': [False, "Build with double precision enabled (-DGMX_DOUBLE=ON)", CUSTOM],
+ 'mpisuffix': ['_mpi', "Suffix to append to MPI-enabled executables (only for GROMACS < 4.6)", CUSTOM],
+ 'mpiexec': ['mpirun', "MPI executable to use when running tests", CUSTOM],
+ 'mpiexec_numproc_flag': ['-np', "Flag to introduce the number of MPI tasks when running tests", CUSTOM],
+ 'mpi_numprocs': [0, "Number of MPI tasks to use when running tests", CUSTOM],
+ }
+ return CMakeMake.extra_options(extra_vars)
+
+ def __init__(self, *args, **kwargs):
+ """Initialize GROMACS-specific variables."""
+ super(EB_GROMACS, self).__init__(*args, **kwargs)
+ self.lib_subdir = ''
+ self.pre_env = ''
+
+ def get_gromacs_arch(self):
+ """Determine value of GMX_SIMD CMake flag based on optarch string.
+
+ Refs:
+ [0] http://manual.gromacs.org/documentation/2016.3/install-guide/index.html#typical-installation
+ [1] http://manual.gromacs.org/documentation/2016.3/install-guide/index.html#simd-support
+ [2] http://www.gromacs.org/Documentation/Acceleration_and_parallelization
+ """
+ # default: fall back on autodetection
+ res = None
+
+ optarch = build_option('optarch') or ''
+ # take into account that optarch value is a dictionary if it is specified by compiler family
+ if isinstance(optarch, dict):
+ comp_fam = self.toolchain.comp_family()
+ optarch = optarch.get(comp_fam, '')
+ optarch = optarch.upper()
+
+ if 'AVX512' in optarch and LooseVersion(self.version) >= LooseVersion('2016'):
+ res = 'AVX_512'
+ elif 'AVX2' in optarch and LooseVersion(self.version) >= LooseVersion('5.0'):
+ res = 'AVX2_256'
+ elif 'AVX' in optarch:
+ res = 'AVX_256'
+ elif 'SSE3' in optarch or 'SSE2' in optarch or 'MARCH=NOCONA' in optarch:
+ # Gromacs doesn't have any GMX_SIMD=SSE3 but only SSE2 and SSE4.1 [1].
+ # According to [2] the performance difference between SSE2 and SSE4.1 is minor on x86
+ # and SSE4.1 is not supported by AMD Magny-Cours[1].
+ res = 'SSE2'
+
+ if res:
+ self.log.info("Target architecture based on optarch configuration option ('%s'): %s", optarch, res)
+ else:
+ self.log.info("No target architecture specified based on optarch configuration option ('%s')", optarch)
+
+ return res
+
+ def configure_step(self):
+ """Custom configuration procedure for GROMACS: set configure options for configure or cmake."""
+
+ # check whether PLUMED is loaded as a dependency
+ plumed_root = get_software_root('PLUMED')
+ if plumed_root:
+ # Need to check if PLUMED has an engine for this version
+ engine = 'gromacs-%s' % self.version
+
+ (out, _) = run_cmd("plumed-patch -l", log_all=True, simple=False)
+ if not re.search(engine, out):
+ raise EasyBuildError("There is no support in PLUMED version %s for GROMACS %s: %s",
+ get_software_version('PLUMED'), self.version, out)
+
+ # PLUMED patching must be done at different stages depending on
+ # version of GROMACS. Just prepare first part of cmd here
+ plumed_cmd = "plumed-patch -p -e %s" % engine
+
+ if LooseVersion(self.version) < LooseVersion('4.6'):
+ self.log.info("Using configure script for configuring GROMACS build.")
+ # Use static libraries if possible
+ self.cfg.update('configopts', "--enable-static")
+
+ # Use external BLAS and LAPACK
+ self.cfg.update('configopts', "--with-external-blas --with-external-lapack")
+ env.setvar('LIBS', "%s %s" % (os.environ['LIBLAPACK'], os.environ['LIBS']))
+
+ # Don't use the X window system
+ self.cfg.update('configopts', "--without-x")
+
+ # OpenMP is not supported for versions older than 4.5.
+ if LooseVersion(self.version) >= LooseVersion('4.5'):
+ # enable OpenMP support if desired
+ if self.toolchain.options.get('openmp', None):
+ self.cfg.update('configopts', "--enable-threads")
+ else:
+ self.cfg.update('configopts', "--disable-threads")
+ elif self.toolchain.options.get('openmp', None):
+ raise EasyBuildError("GROMACS version %s does not support OpenMP" % self.version)
+
+ # GSL support
+ if get_software_root('GSL'):
+ self.cfg.update('configopts', "--with-gsl")
+ else:
+ self.cfg.update('configopts', "--without-gsl")
+
+ # actually run configure via ancestor (not direct parent)
+ ConfigureMake.configure_step(self)
+
+ # Now patch GROMACS for PLUMED between configure and build
+ if plumed_root:
+ run_cmd(plumed_cmd, log_all=True, simple=True)
+
+ else:
+ # Now patch GROMACS for PLUMED before cmake
+ if plumed_root:
+ if LooseVersion(self.version) >= LooseVersion('5.1'):
+ # Use shared or static patch depending on
+ # setting of self.toolchain.options.get('dynamic')
+ # and adapt cmake flags accordingly as per instructions
+ # from "plumed patch -i"
+ if self.toolchain.options.get('dynamic', False):
+ mode = 'shared'
+ else:
+ mode = 'static'
+ plumed_cmd = plumed_cmd + ' -m %s' % mode
+
+ run_cmd(plumed_cmd, log_all=True, simple=True)
+
+ # build a release build
+ self.cfg.update('configopts', "-DCMAKE_BUILD_TYPE=Release")
+
+ # prefer static libraries, if available
+ if self.toolchain.options.get('dynamic', False):
+ self.cfg.update('configopts', "-DGMX_PREFER_STATIC_LIBS=OFF")
+ else:
+ self.cfg.update('configopts', "-DGMX_PREFER_STATIC_LIBS=ON")
+ if plumed_root:
+ self.cfg.update('configopts', "-DBUILD_SHARED_LIBS=OFF")
+
+ if self.cfg['double_precision']:
+ self.cfg.update('configopts', "-DGMX_DOUBLE=ON")
+
+ # always specify to use external BLAS/LAPACK
+ self.cfg.update('configopts', "-DGMX_EXTERNAL_BLAS=ON -DGMX_EXTERNAL_LAPACK=ON")
+
+ # disable GUI tools
+ self.cfg.update('configopts', "-DGMX_X11=OFF")
+
+ # convince to build for an older architecture than present on the build node by setting GMX_SIMD CMake flag
+ gmx_simd = self.get_gromacs_arch()
+ if gmx_simd:
+ if LooseVersion(self.version) < LooseVersion('5.0'):
+ self.cfg.update('configopts', "-DGMX_CPU_ACCELERATION=%s" % gmx_simd)
+ else:
+ self.cfg.update('configopts', "-DGMX_SIMD=%s" % gmx_simd)
+
+ # set regression test path
+ prefix = 'regressiontests'
+ if any([src['name'].startswith(prefix) for src in self.src]):
+ major_minor_version = '.'.join(self.version.split('.')[:2])
+ self.cfg.update('configopts', "-DREGRESSIONTEST_PATH='%%(builddir)s/%s-%%(version)s' " % prefix)
+
+ # enable OpenMP support if desired
+ if self.toolchain.options.get('openmp', None):
+ self.cfg.update('configopts', "-DGMX_OPENMP=ON")
+ else:
+ self.cfg.update('configopts', "-DGMX_OPENMP=OFF")
+
+ # disable MPI support for initial, serial/SMP build; actual MPI build is done later
+ self.cfg.update('configopts', "-DGMX_MPI=OFF")
+
+ # explicitly disable GPU support if CUDA is not available,
+ # to avoid that GROMACS find and uses a system-wide CUDA compiler
+ cuda = get_software_root('CUDA')
+ if cuda:
+ self.cfg.update('configopts', "-DGMX_GPU=ON -DCUDA_TOOLKIT_ROOT_DIR=%s" % cuda)
+ else:
+ self.cfg.update('configopts', "-DGMX_GPU=OFF")
+
+ if get_software_root('imkl'):
+ # using MKL for FFT, so it will also be used for BLAS/LAPACK
+ self.cfg.update('configopts', '-DGMX_FFT_LIBRARY=mkl -DMKL_INCLUDE_DIR="$EBROOTMKL/mkl/include" ')
+ mkl_libs = [os.path.join(os.getenv('LAPACK_LIB_DIR'), lib) for lib in ['libmkl_lapack.a']]
+ self.cfg.update('configopts', '-DMKL_LIBRARIES="%s" ' % ';'.join(mkl_libs))
+ else:
+ shlib_ext = get_shared_lib_ext()
+ for libname in ['BLAS', 'LAPACK']:
+ libdir = os.getenv('%s_LIB_DIR' % libname)
+ if self.toolchain.toolchain_family() == toolchain.CRAYPE:
+ libsci_mpi_mp_lib = glob.glob(os.path.join(libdir, 'libsci_*_mpi_mp.a'))
+ if libsci_mpi_mp_lib:
+ self.cfg.update('configopts', '-DGMX_%s_USER=%s' % (libname, libsci_mpi_mp_lib[0]))
+ else:
+ raise EasyBuildError("Failed to find libsci library to link with for %s", libname)
+ else:
+ # -DGMX_BLAS_USER & -DGMX_LAPACK_USER require full path to library
+ libs = os.getenv('%s_STATIC_LIBS' % libname).split(',')
+ libpaths = [os.path.join(libdir, lib) for lib in libs if lib != 'libgfortran.a']
+ self.cfg.update('configopts', '-DGMX_%s_USER="%s"' % (libname, ';'.join(libpaths)))
+ # if libgfortran.a is listed, make sure it gets linked in too to avoiding linking issues
+ if 'libgfortran.a' in libs:
+ env.setvar('LDFLAGS', "%s -lgfortran -lm" % os.environ.get('LDFLAGS', ''))
+
+ # no more GSL support in GROMACS 5.x, see http://redmine.gromacs.org/issues/1472
+ if LooseVersion(self.version) < LooseVersion('5.0'):
+ # enable GSL when it's provided
+ if get_software_root('GSL'):
+ self.cfg.update('configopts', "-DGMX_GSL=ON")
+ else:
+ self.cfg.update('configopts', "-DGMX_GSL=OFF")
+
+ # include flags for linking to zlib/XZ in $LDFLAGS if they're listed as a dep;
+ # this is important for the tests, to correctly link against libxml2
+ for dep, link_flag in [('XZ', '-llzma'), ('zlib', '-lz')]:
+ root = get_software_root(dep)
+ if root:
+ libdir = get_software_libdir(dep)
+ ldflags = os.environ.get('LDFLAGS', '')
+ env.setvar('LDFLAGS', "%s -L%s %s" % (ldflags, os.path.join(root, libdir), link_flag))
+
+ # complete configuration with configure_method of parent
+ self.cfg['separate_build_dir'] = True
+ out = super(EB_GROMACS, self).configure_step()
+
+ # for recent GROMACS versions, make very sure that a decent BLAS, LAPACK and FFT is found and used
+ if LooseVersion(self.version) >= LooseVersion('4.6.5'):
+ patterns = [
+ r"Using external FFT library - \S*",
+ r"Looking for dgemm_ - found",
+ r"Looking for cheev_ - found",
+ ]
+ for pattern in patterns:
+ regex = re.compile(pattern, re.M)
+ if not regex.search(out):
+ raise EasyBuildError("Pattern '%s' not found in GROMACS configuration output.", pattern)
+
+ def test_step(self):
+ """Run the basic tests (but not necessarily the full regression tests) using make check"""
+ # allow to escape testing by setting runtest to False
+ #if not self.cfg['runtest'] and not isinstance(self.cfg['runtest'], bool):
+
+ # make very sure OMP_NUM_THREADS is set to 1, to avoid hanging GROMACS regression test
+ # env.setvar('OMP_NUM_THREADS', '1')
+
+ # self.cfg['runtest'] = 'check'
+ # super(EB_GROMACS, self).test_step()
+
+ def install_step(self):
+ """
+ Custom install step for GROMACS; figure out where libraries were installed to.
+ Also, install the MPI version of the executable in a separate step.
+ """
+ # run 'make install' in parallel since it involves more compilation
+ self.cfg.update('installopts', "-j %s" % self.cfg['parallel'])
+ super(EB_GROMACS, self).install_step()
+
+ # the GROMACS libraries get installed in different locations (deeper subdirectory), depending on the platform;
+ # this is determined by the GNUInstallDirs CMake module;
+ # rather than trying to replicate the logic, we just figure out where the library was placed
+
+ if self.toolchain.options.get('dynamic', False):
+ self.libext = get_shared_lib_ext()
+ else:
+ self.libext = 'a'
+
+ if LooseVersion(self.version) < LooseVersion('5.0'):
+ libname = 'libgmx*.%s' % self.libext
+ else:
+ libname = 'libgromacs*.%s' % self.libext
+
+ for libdir in ['lib', 'lib64']:
+ if os.path.exists(os.path.join(self.installdir, libdir)):
+ for subdir in [libdir, os.path.join(libdir, '*')]:
+ libpaths = glob.glob(os.path.join(self.installdir, subdir, libname))
+ if libpaths:
+ self.lib_subdir = os.path.dirname(libpaths[0])[len(self.installdir)+1:]
+ self.log.info("Found lib subdirectory that contains %s: %s", libname, self.lib_subdir)
+ break
+ if not self.lib_subdir:
+ raise EasyBuildError("Failed to determine lib subdirectory in %s", self.installdir)
+
+ # Install a version with the MPI suffix
+ if self.toolchain.options.get('usempi', None):
+ if LooseVersion(self.version) < LooseVersion('4.6'):
+
+ cmd = "make distclean"
+ (out, _) = run_cmd(cmd, log_all=True, simple=False)
+
+ self.cfg.update('configopts', "--enable-mpi --program-suffix={0}".format(self.cfg['mpisuffix']))
+ ConfigureMake.configure_step(self)
+
+ super(EB_GROMACS, self).build_step()
+
+ super(EB_GROMACS, self).install_step()
+
+ else:
+ self.cfg['configopts'] = re.sub(r'-DGMX_MPI=OFF', r'', self.cfg['configopts'])
+
+ if self.cfg['mpi_numprocs'] == 0:
+ self.log.info("No number of test MPI tasks specified -- using default: %s" % self.cfg['parallel'])
+ self.cfg['mpi_numprocs'] = self.cfg['parallel']
+
+ elif self.cfg['mpi_numprocs'] > self.cfg['parallel']:
+ self.log.warning("Number of test MPI tasks (%s) is greater than value for 'parallel': %s",
+ self.cfg['mpi_numprocs'], self.cfg['parallel'])
+
+ self.cfg.update('configopts', "-DGMX_MPI=ON -DGMX_THREAD_MPI=OFF")
+
+ mpiexec = which(self.cfg['mpiexec'])
+ if mpiexec:
+ self.cfg.update('configopts', "-DMPIEXEC=%s" % mpiexec)
+ self.cfg.update('configopts', "-DMPIEXEC_NUMPROC_FLAG=%s" % self.cfg['mpiexec_numproc_flag'])
+ self.cfg.update('configopts', "-DNUMPROC=%s" % self.cfg['mpi_numprocs'])
+ elif self.cfg['runtest']:
+ raise EasyBuildError("'%s' not found in $PATH", self.cfg['mpiexec'])
+
+
+ self.log.info("Using %s as MPI executable when testing, with numprocs flag '%s' and %s tasks",
+ self.cfg['mpiexec'], self.cfg['mpiexec_numproc_flag'], self.cfg['mpi_numprocs'])
+
+ # clean up obj dir before reconfiguring
+ shutil.rmtree(os.path.join(self.builddir, 'easybuild_obj'))
+
+ # rebuild/test/install with MPI options
+ super(EB_GROMACS, self).configure_step()
+ super(EB_GROMACS, self).build_step()
+ super(EB_GROMACS, self).test_step()
+ super(EB_GROMACS, self).install_step()
+
+ self.log.info("A full regression test suite is available from the GROMACS web site")
+
+ def make_module_req_guess(self):
+ """Custom library subdirectories for GROMACS."""
+ guesses = super(EB_GROMACS, self).make_module_req_guess()
+ guesses.update({
+ 'LD_LIBRARY_PATH': [self.lib_subdir],
+ 'LIBRARY_PATH': [self.lib_subdir],
+ 'PKG_CONFIG_PATH': [os.path.join(self.lib_subdir, 'pkgconfig')],
+ })
+ return guesses
+
+ def sanity_check_step(self):
+ """Custom sanity check for GROMACS."""
+
+ dirs = [os.path.join('include', 'gromacs')]
+
+ # in GROMACS v5.1, only 'gmx' binary is there
+ # (only) in GROMACS v5.0, other binaries are symlinks to 'gmx'
+ bins = []
+ libnames = []
+ if LooseVersion(self.version) < LooseVersion('5.1'):
+ bins.extend(['editconf', 'g_lie', 'genbox', 'genconf', 'mdrun'])
+
+ if LooseVersion(self.version) >= LooseVersion('5.0'):
+ bins.append('gmx')
+ libnames.append('gromacs')
+ if LooseVersion(self.version) < LooseVersion('5.1') and self.toolchain.options.get('usempi', None):
+ bins.append('mdrun')
+ else:
+ libnames.extend(['gmxana', 'gmx', 'md'])
+ # note: gmxpreprocess may also already be there for earlier versions
+ if LooseVersion(self.version) > LooseVersion('4.6'):
+ libnames.append('gmxpreprocess')
+
+ # also check for MPI-specific binaries/libraries
+ if self.toolchain.options.get('usempi', None):
+ if LooseVersion(self.version) < LooseVersion('4.6'):
+ mpisuff = self.cfg['mpisuffix']
+ else:
+ mpisuff = '_mpi'
+
+ bins.extend([binary + mpisuff for binary in bins])
+ libnames.extend([libname + mpisuff for libname in libnames])
+
+ suff = ''
+ # add the _d suffix to the suffix, in case of the double precission
+ if re.search('DGMX_DOUBLE=(ON|YES|TRUE|Y|[1-9])', self.cfg['configopts'], re.I):
+ suff = '_d'
+
+ libs = ['lib%s%s.%s' % (libname, suff, self.libext) for libname in libnames]
+
+ # pkgconfig dir not available for earlier versions, exact version to use here is unclear
+ if LooseVersion(self.version) >= LooseVersion('4.6'):
+ dirs.append(os.path.join(self.lib_subdir, 'pkgconfig'))
+
+ custom_paths = {
+ 'files': [os.path.join('bin', b + suff) for b in bins] + [os.path.join(self.lib_subdir, l) for l in libs],
+ 'dirs': dirs,
+ }
+ super(EB_GROMACS, self).sanity_check_step(custom_paths=custom_paths)