diff --git a/easyblocks/n/nwchem.py b/easyblocks/n/nwchem.py
new file mode 100644
index 0000000000000000000000000000000000000000..07490027404fe3391f61ec254f4c15b9bb5ae7f8
--- /dev/null
+++ b/easyblocks/n/nwchem.py
@@ -0,0 +1,527 @@
+##
+# Copyright 2009-2019 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 NWChem, implemented as an easyblock
+
+@author: Kenneth Hoste (Ghent University)
+"""
+import os
+import re
+import shutil
+import stat
+import tempfile
+
+import easybuild.tools.config as config
+import easybuild.tools.environment as env
+import easybuild.tools.toolchain as toolchain
+from distutils.version import LooseVersion
+from easybuild.easyblocks.generic.configuremake import ConfigureMake
+from easybuild.framework.easyconfig import CUSTOM
+from easybuild.tools.build_log import EasyBuildError
+from easybuild.tools.filetools import adjust_permissions, change_dir, mkdir, remove_file, symlink, write_file
+from easybuild.tools.modules import get_software_libdir, get_software_root, get_software_version
+from easybuild.tools.run import run_cmd
+
+
+class EB_NWChem(ConfigureMake):
+ """Support for building/installing NWChem."""
+
+ def __init__(self, *args, **kwargs):
+ """Initialisation of custom class variables for NWChem."""
+ super(EB_NWChem, self).__init__(*args, **kwargs)
+
+ self.test_cases_dir = None
+ # path for symlink to local copy of default .nwchemrc, required by NWChem at runtime
+ # this path is hardcoded by NWChem, and there's no way to make it use a config file at another path...
+ self.home_nwchemrc = os.path.join(os.getenv('HOME'), '.nwchemrc')
+ # temporary directory that is common across multiple nodes in a cluster;
+ # we can't rely on tempfile.gettempdir() since that follows $TMPDIR,
+ # which is typically set to a unique directory in jobs;
+ # use /tmp as default, allow customisation via $EB_NWCHEM_TMPDIR environment variable
+ common_tmp_dir = os.getenv('EB_NWCHEM_TMPDIR', '/tmp')
+ # local NWChem .nwchemrc config file, to which symlink will point
+ # using this approach, multiple parallel builds (on different nodes) can use the same symlink
+ self.local_nwchemrc = os.path.join(common_tmp_dir, os.getenv('USER'), 'easybuild_nwchem', '.nwchemrc')
+
+ @staticmethod
+ def extra_options():
+ """Custom easyconfig parameters for NWChem."""
+
+ extra_vars = {
+ 'target': ["LINUX64", "Target platform", CUSTOM],
+ # possible options for ARMCI_NETWORK on LINUX64 with Infiniband:
+ # OPENIB, MPI-MT, MPI-SPAWN, MELLANOX
+ 'armci_network': ["OPENIB", "Network protocol to use", CUSTOM],
+ 'msg_comms': ["MPI", "Type of message communication", CUSTOM],
+ 'modules': ["all", "NWChem modules to build", CUSTOM],
+ 'lib_defines': ["", "Additional defines for C preprocessor", CUSTOM],
+ 'tests': [True, "Run example test cases", CUSTOM],
+ # lots of tests fail, so allow a certain fail ratio
+ 'max_fail_ratio': [0.5, "Maximum test case fail ratio", CUSTOM],
+ }
+ return ConfigureMake.extra_options(extra_vars)
+
+ def setvar_env_makeopt(self, name, value):
+ """Set a variable both in the environment and a an option to make."""
+ env.setvar(name, value)
+ self.cfg.update('buildopts', "%s='%s'" % (name, value))
+
+ def configure_step(self):
+ """Custom configuration procedure for NWChem."""
+
+ # check whether a (valid) symlink to a .nwchemrc config file exists (via a dummy file if necessary)
+ # fail early if the link is not what's we expect, since running the test cases will likely fail in this case
+ try:
+ if os.path.exists(self.home_nwchemrc) or os.path.islink(self.home_nwchemrc):
+ # create a dummy file to check symlink
+ if not os.path.exists(self.local_nwchemrc):
+ write_file(self.local_nwchemrc, 'dummy')
+
+ self.log.debug("Contents of %s: %s", os.path.dirname(self.local_nwchemrc),
+ os.listdir(os.path.dirname(self.local_nwchemrc)))
+
+ if os.path.islink(self.home_nwchemrc):
+ home_nwchemrc_target = os.readlink(self.home_nwchemrc)
+ if home_nwchemrc_target != self.local_nwchemrc:
+ raise EasyBuildError("Found %s, but it's not a symlink to %s. "
+ "Please (re)move %s while installing NWChem; it can be restored later",
+ self.home_nwchemrc, self.local_nwchemrc, self.home_nwchemrc)
+ # ok to remove, we'll recreate it anyway
+ remove_file(self.local_nwchemrc)
+ except (IOError, OSError) as err:
+ raise EasyBuildError("Failed to validate %s symlink: %s", self.home_nwchemrc, err)
+
+ # building NWChem in a long path name is an issue, so let's try to make sure we have a short one
+ try:
+ # NWChem insists that version is in name of build dir
+ tmpdir = tempfile.mkdtemp(suffix='-%s-%s' % (self.name, self.version))
+ # remove created directory, since we're not going to use it as is
+ os.rmdir(tmpdir)
+ # avoid having '['/']' characters in build dir name, NWChem doesn't like that
+ start_dir = tmpdir.replace('[', '_').replace(']', '_')
+ mkdir(os.path.dirname(start_dir), parents=True)
+ symlink(self.cfg['start_dir'], start_dir)
+ change_dir(start_dir)
+ self.cfg['start_dir'] = start_dir
+ except OSError as err:
+ raise EasyBuildError("Failed to symlink build dir to a shorter path name: %s", err)
+
+ # change to actual build dir
+ change_dir('src')
+
+ nwchem_modules = self.cfg['modules']
+
+ # set required NWChem environment variables
+ env.setvar('NWCHEM_TOP', self.cfg['start_dir'])
+ if len(self.cfg['start_dir']) > 64:
+ # workaround for:
+ # "The directory name chosen for NWCHEM_TOP is longer than the maximum allowed value of 64 characters"
+ # see also https://svn.pnl.gov/svn/nwchem/trunk/src/util/util_nwchem_srcdir.F
+ self.setvar_env_makeopt('NWCHEM_LONG_PATHS', 'Y')
+
+ env.setvar('NWCHEM_TARGET', self.cfg['target'])
+ env.setvar('MSG_COMMS', self.cfg['msg_comms'])
+ env.setvar('ARMCI_NETWORK', self.cfg['armci_network'])
+ if self.cfg['armci_network'] in ["OPENIB"]:
+ env.setvar('IB_INCLUDE', "/usr/include")
+ env.setvar('IB_LIB', "/usr/lib64")
+ env.setvar('IB_LIB_NAME', "-libumad -libverbs -lpthread")
+
+ if 'python' in self.cfg['modules']:
+ python_root = get_software_root('Python')
+ if not python_root:
+ raise EasyBuildError("Python module not loaded, you should add Python as a dependency.")
+ env.setvar('PYTHONHOME', python_root)
+ pyver = '.'.join(get_software_version('Python').split('.')[0:2])
+ env.setvar('PYTHONVERSION', pyver)
+ # if libreadline is loaded, assume it was a dependency for Python
+ # pass -lreadline to avoid linking issues (libpython2.7.a doesn't include readline symbols)
+ libreadline = get_software_root('libreadline')
+ if libreadline:
+ libreadline_libdir = os.path.join(libreadline, get_software_libdir('libreadline'))
+ ncurses = get_software_root('ncurses')
+ if not ncurses:
+ raise EasyBuildError("ncurses is not loaded, but required to link with libreadline")
+ ncurses_libdir = os.path.join(ncurses, get_software_libdir('ncurses'))
+ readline_libs = ' '.join([
+ os.path.join(libreadline_libdir, 'libreadline.a'),
+ os.path.join(ncurses_libdir, 'libcurses.a'),
+ ])
+ extra_libs = os.environ.get('EXTRA_LIBS', '')
+ env.setvar('EXTRA_LIBS', ' '.join([extra_libs, readline_libs]))
+
+ env.setvar('LARGE_FILES', 'TRUE')
+ env.setvar('USE_NOFSCHECK', 'TRUE')
+ env.setvar('CCSDTLR', 'y') # enable CCSDTLR
+ env.setvar('CCSDTQ', 'y') # enable CCSDTQ (compilation is long, executable is big)
+
+ if LooseVersion(self.version) >= LooseVersion("6.2"):
+ env.setvar('MRCC_METHODS','y') # enable multireference coupled cluster capability
+
+ if LooseVersion(self.version) >= LooseVersion("6.5"):
+ env.setvar('EACCSD','y') # enable EOM electron-attachemnt coupled cluster capability
+ env.setvar('IPCCSD','y') # enable EOM ionization-potential coupled cluster capability
+ env.setvar('USE_NOIO', 'TRUE') # avoid doing I/O for the ddscf, mp2 and ccsd modules
+
+ for var in ['USE_MPI', 'USE_MPIF', 'USE_MPIF4']:
+ env.setvar(var, 'y')
+ for var in ['CC', 'CXX', 'F90']:
+ env.setvar('MPI_%s' % var, os.getenv('MPI%s' % var))
+
+ libmpi = ""
+
+ # for NWChem 6.6 and newer, $LIBMPI & co should no longer be
+ # set, the correct values are determined by the NWChem build
+ # procedure automatically, see
+ # http://www.nwchem-sw.org/index.php/Compiling_NWChem#MPI_variables
+ if LooseVersion(self.version) < LooseVersion("6.6"):
+ env.setvar('MPI_LOC', os.path.dirname(os.getenv('MPI_INC_DIR')))
+ env.setvar('MPI_LIB', os.getenv('MPI_LIB_DIR'))
+ env.setvar('MPI_INCLUDE', os.getenv('MPI_INC_DIR'))
+
+ mpi_family = self.toolchain.mpi_family()
+ if mpi_family in toolchain.OPENMPI:
+ ompi_ver = get_software_version('OpenMPI')
+ if LooseVersion(ompi_ver) < LooseVersion("1.10"):
+ if LooseVersion(ompi_ver) < LooseVersion("1.8"):
+ libmpi = "-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil"
+ else:
+ libmpi = "-lmpi_usempi -lmpi_mpifh -lmpi"
+ else:
+ libmpi = "-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
+ elif mpi_family in [toolchain.INTELMPI]:
+ if self.cfg['armci_network'] in ["MPI-MT"]:
+ libmpi = "-lmpigf -lmpigi -lmpi_ilp64 -lmpi_mt"
+ else:
+ libmpi = "-lmpigf -lmpigi -lmpi_ilp64 -lmpi"
+ elif mpi_family in [toolchain.MPICH, toolchain.MPICH2]:
+ libmpi = "-lmpichf90 -lmpich -lopa -lmpl -lrt -lpthread"
+ else:
+ raise EasyBuildError("Don't know how to set LIBMPI for %s", mpi_family)
+ env.setvar('LIBMPI', libmpi)
+
+ if self.cfg['armci_network'] in ["OPENIB"]:
+ libmpi += " -libumad -libverbs -lpthread"
+
+ # compiler optimization flags: set environment variables _and_ add them to list of make options
+ self.setvar_env_makeopt('COPTIMIZE', os.getenv('CFLAGS'))
+ self.setvar_env_makeopt('FOPTIMIZE', os.getenv('FFLAGS'))
+
+ # BLAS and ScaLAPACK
+ self.setvar_env_makeopt('BLASOPT', '%s -L%s %s %s' % (os.getenv('LDFLAGS'), os.getenv('MPI_LIB_DIR'),
+ os.getenv('LIBSCALAPACK_MT'), libmpi))
+
+ self.setvar_env_makeopt('SCALAPACK', '%s %s' % (os.getenv('LDFLAGS'), os.getenv('LIBSCALAPACK_MT')))
+ if self.toolchain.options['i8']:
+ size = 8
+ self.setvar_env_makeopt('USE_SCALAPACK_I8', 'y')
+ self.cfg.update('lib_defines', '-DSCALAPACK_I8')
+ else:
+ self.setvar_env_makeopt('HAS_BLAS', 'yes')
+ self.setvar_env_makeopt('USE_SCALAPACK', 'y')
+ size = 4
+
+ # set sizes
+ for lib in ['BLAS', 'LAPACK', 'SCALAPACK']:
+ self.setvar_env_makeopt('%s_SIZE' % lib, str(size))
+
+ env.setvar('NWCHEM_MODULES', nwchem_modules)
+
+ env.setvar('LIB_DEFINES', self.cfg['lib_defines'])
+
+ # clean first (why not)
+# run_cmd("make clean", simple=True, log_all=True, log_ok=True)
+
+ # configure build
+ cmd = "%s " % self.cfg['preconfigopts']
+ cmd += "make %s nwchem_config" % self.cfg['buildopts']
+ run_cmd(cmd, simple=True, log_all=True, log_ok=True, log_output=True)
+
+ def build_step(self):
+ """Custom build procedure for NWChem."""
+
+ # set FC
+ self.setvar_env_makeopt('FC', os.getenv('F77'))
+
+ # check whether 64-bit integers should be used, and act on it
+ if not self.toolchain.options['i8']:
+ if self.cfg['parallel']:
+ self.cfg.update('buildopts', '-j %s' % self.cfg['parallel'])
+ run_cmd("make %s 64_to_32" % self.cfg['buildopts'], simple=True, log_all=True, log_ok=True, log_output=True)
+
+ self.setvar_env_makeopt('USE_64TO32', "y")
+
+ # unset env vars that cause trouble during NWChem build or cause build to generate incorrect stuff
+ for var in ['CFLAGS', 'FFLAGS', 'LIBS']:
+ val = os.getenv(var)
+ if val:
+ self.log.info("%s was defined as '%s', need to unset it to avoid problems..." % (var, val))
+ os.unsetenv(var)
+ os.environ.pop(var)
+
+ super(EB_NWChem, self).build_step(verbose=True)
+
+ # build version info
+ try:
+ self.log.info("Building version info...")
+
+ cwd = os.getcwd()
+ change_dir(os.path.join(self.cfg['start_dir'], 'src', 'util'))
+
+ run_cmd("make version", simple=True, log_all=True, log_ok=True, log_output=True)
+ run_cmd("make", simple=True, log_all=True, log_ok=True, log_output=True)
+
+ change_dir(os.path.join(self.cfg['start_dir'], 'src'))
+ run_cmd("make link", simple=True, log_all=True, log_ok=True, log_output=True)
+
+ change_dir(cwd)
+
+ except OSError as err:
+ raise EasyBuildError("Failed to build version info: %s", err)
+
+ # run getmem.nwchem script to assess memory availability and make an educated guess
+ # this is an alternative to specifying -DDFLT_TOT_MEM via LIB_DEFINES
+ # this recompiles the appropriate files and relinks
+ if not 'DDFLT_TOT_MEM' in self.cfg['lib_defines']:
+ change_dir(os.path.join(self.cfg['start_dir'], 'contrib'))
+ run_cmd("./getmem.nwchem", simple=True, log_all=True, log_ok=True, log_output=True)
+ change_dir(self.cfg['start_dir'])
+
+ def install_step(self):
+ """Custom install procedure for NWChem."""
+
+ try:
+ # binary
+ bindir = os.path.join(self.installdir, 'bin')
+ mkdir(bindir)
+ shutil.copy(os.path.join(self.cfg['start_dir'], 'bin', self.cfg['target'], 'nwchem'),
+ bindir)
+
+ # data
+ shutil.copytree(os.path.join(self.cfg['start_dir'], 'src', 'data'),
+ os.path.join(self.installdir, 'data'))
+ shutil.copytree(os.path.join(self.cfg['start_dir'], 'src', 'basis', 'libraries'),
+ os.path.join(self.installdir, 'data', 'libraries'))
+ shutil.copytree(os.path.join(self.cfg['start_dir'], 'src', 'nwpw', 'libraryps'),
+ os.path.join(self.installdir, 'data', 'libraryps'))
+
+ except OSError as err:
+ raise EasyBuildError("Failed to install NWChem: %s", err)
+
+ # create NWChem settings file
+ default_nwchemrc = os.path.join(self.installdir, 'data', 'default.nwchemrc')
+ txt = '\n'.join([
+ "nwchem_basis_library %(path)s/data/libraries/",
+ "nwchem_nwpw_library %(path)s/data/libraryps/",
+ "ffield amber",
+ "amber_1 %(path)s/data/amber_s/",
+ "amber_2 %(path)s/data/amber_q/",
+ "amber_3 %(path)s/data/amber_x/",
+ "amber_4 %(path)s/data/amber_u/",
+ "spce %(path)s/data/solvents/spce.rst",
+ "charmm_s %(path)s/data/charmm_s/",
+ "charmm_x %(path)s/data/charmm_x/",
+ ]) % {'path': self.installdir}
+
+ write_file(default_nwchemrc, txt)
+
+ # fix permissions in data directory
+ datadir = os.path.join(self.installdir, 'data')
+ adjust_permissions(datadir, stat.S_IROTH, add=True, recursive=True)
+ adjust_permissions(datadir, stat.S_IXOTH, add=True, recursive=True, onlydirs=True)
+
+ def sanity_check_step(self):
+ """Custom sanity check for NWChem."""
+ custom_paths = {
+ 'files': ['bin/nwchem'],
+ 'dirs': [os.path.join('data', x) for x in ['amber_q', 'amber_s', 'amber_t', 'amber_u', 'amber_x',
+ 'charmm_s', 'charmm_x', 'solvents', 'libraries', 'libraryps']],
+ }
+ super(EB_NWChem, self).sanity_check_step(custom_paths=custom_paths)
+
+ def make_module_extra(self):
+ """Custom extra module file entries for NWChem."""
+
+ txt = super(EB_NWChem, self).make_module_extra()
+
+ # check whether Python module is loaded for compatibility with --module-only
+ python = get_software_root('Python')
+ if python:
+ txt += self.module_generator.set_environment('PYTHONHOME', python)
+
+ # '/' at the end is critical for NWCHEM_BASIS_LIBRARY!
+ datadir = os.path.join(self.installdir, 'data')
+ txt += self.module_generator.set_environment('NWCHEM_BASIS_LIBRARY', os.path.join(datadir, 'libraries/'))
+ if LooseVersion(self.version) >= LooseVersion("6.3"):
+ txt += self.module_generator.set_environment('NWCHEM_NWPW_LIBRARY', os.path.join(datadir, 'libraryps/'))
+
+ return txt
+
+ def cleanup_step(self):
+ """Copy stuff from build directory we still need, if any."""
+
+ try:
+ exs_dir = os.path.join(self.cfg['start_dir'], 'examples')
+
+ self.examples_dir = os.path.join(tempfile.mkdtemp(), 'examples')
+
+ shutil.copytree(exs_dir, self.examples_dir)
+
+ self.log.info("Copied %s to %s." % (exs_dir, self.examples_dir))
+
+ except OSError as err:
+ raise EasyBuildError("Failed to copy examples: %s", err)
+
+ super(EB_NWChem, self).cleanup_step()
+
+ def test_cases_step(self):
+ """Run provided list of test cases, or provided examples is no test cases were specified."""
+
+ # run all examples if no test cases were specified
+ # order and grouping is important for some of these tests (e.g., [o]h3tr*
+ # Some of the examples are deleted
+ # missing md parameter files: dna.nw, mache.nw, 18c6NaK.nw, membrane.nw, sdm.nw
+ # method not implemented (unknown thory) or keyword not found: triplet.nw, C2H6.nw, pspw_MgO.nw, ccsdt_polar_small.nw, CG.nw
+ # no convergence: diamond.nw
+ # Too much memory required: ccsd_polar_big.nw
+ if type(self.cfg['tests']) is bool:
+ examples = [('qmd', ['3carbo_dft.nw', '3carbo.nw', 'h2o_scf.nw']),
+ ('pspw', ['C2.nw', 'C6.nw', 'Carbene.nw', 'Na16.nw', 'NaCl.nw']),
+ ('tcepolar', ['ccsd_polar_small.nw']),
+ ('dirdyvtst/h3', ['h3tr1.nw', 'h3tr2.nw']),
+ ('dirdyvtst/h3', ['h3tr3.nw']), ('dirdyvtst/h3', ['h3tr4.nw']), ('dirdyvtst/h3', ['h3tr5.nw']),
+ ('dirdyvtst/oh3', ['oh3tr1.nw', 'oh3tr2.nw']),
+ ('dirdyvtst/oh3', ['oh3tr3.nw']), ('dirdyvtst/oh3', ['oh3tr4.nw']), ('dirdyvtst/oh3', ['oh3tr5.nw']),
+ ('pspw/session1', ['band.nw', 'si4.linear.nw', 'si4.rhombus.nw', 'S2-drift.nw',
+ 'silicon.nw', 'S2.nw', 'si4.rectangle.nw']),
+ ('md/myo', ['myo.nw']), ('md/nak', ['NaK.nw']), ('md/crown', ['crown.nw']), ('md/hrc', ['hrc.nw']),
+ ('md/benzene', ['benzene.nw'])]
+
+ self.cfg['tests'] = [(os.path.join(self.examples_dir, d), l) for (d, l) in examples]
+ self.log.info("List of examples to be run as test cases: %s" % self.cfg['tests'])
+
+ try:
+ # symlink $HOME/.nwchemrc to local copy of default nwchemrc
+ default_nwchemrc = os.path.join(self.installdir, 'data', 'default.nwchemrc')
+
+ # make a local copy of the default .nwchemrc file at a fixed path, so we can symlink to it
+ # this makes sure that multiple parallel builds can reuse the same symlink, even for different builds
+ # there is apparently no way to point NWChem to a particular config file other that $HOME/.nwchemrc
+ try:
+ local_nwchemrc_dir = os.path.dirname(self.local_nwchemrc)
+ if not os.path.exists(local_nwchemrc_dir):
+ os.makedirs(local_nwchemrc_dir)
+ shutil.copy2(default_nwchemrc, self.local_nwchemrc)
+
+ # only try to create symlink if it's not there yet
+ # we've verified earlier that the symlink is what we expect it to be if it's there
+ if not os.path.islink(self.home_nwchemrc):
+ symlink(self.local_nwchemrc, self.home_nwchemrc)
+ except OSError as err:
+ raise EasyBuildError("Failed to symlink %s to %s: %s", self.home_nwchemrc, self.local_nwchemrc, err)
+
+ # run tests, keep track of fail ratio
+ cwd = os.getcwd()
+
+ fail = 0.0
+ tot = 0.0
+
+ success_regexp = re.compile("Total times\s*cpu:.*wall:.*")
+
+ test_cases_logfn = os.path.join(self.installdir, config.log_path(), 'test_cases.log')
+ test_cases_log = open(test_cases_logfn, "w")
+
+ for (testdir, tests) in self.cfg['tests']:
+
+ # run test in a temporary dir
+ tmpdir = tempfile.mkdtemp(prefix='nwchem_test_')
+ change_dir(tmpdir)
+
+ # copy all files in test case dir
+ for item in os.listdir(testdir):
+ test_file = os.path.join(testdir, item)
+ if os.path.isfile(test_file):
+ self.log.debug("Copying %s to %s" % (test_file, tmpdir))
+ shutil.copy2(test_file, tmpdir)
+
+ # run tests
+ for testx in tests:
+ cmd = "nwchem %s" % testx
+ msg = "Running test '%s' (from %s) in %s..." % (cmd, testdir, tmpdir)
+ self.log.info(msg)
+ test_cases_log.write("\n%s\n" % msg)
+ (out, ec) = run_cmd(cmd, simple=False, log_all=False, log_ok=False, log_output=True)
+
+ # check exit code and output
+ if ec:
+ msg = "Test %s failed (exit code: %s)!" % (testx, ec)
+ self.log.warning(msg)
+ test_cases_log.write('FAIL: %s' % msg)
+ fail += 1
+ else:
+ if success_regexp.search(out):
+ msg = "Test %s successful!" % testx
+ self.log.info(msg)
+ test_cases_log.write('SUCCESS: %s' % msg)
+ else:
+ msg = "No 'Total times' found for test %s (but exit code is %s)!" % (testx, ec)
+ self.log.warning(msg)
+ test_cases_log.write('FAIL: %s' % msg)
+ fail += 1
+
+ test_cases_log.write("\nOUTPUT:\n\n%s\n\n" % out)
+
+ tot += 1
+
+ # go back
+ change_dir(cwd)
+ shutil.rmtree(tmpdir)
+
+ fail_ratio = fail / tot
+ fail_pcnt = fail_ratio * 100
+
+ msg = "%d of %d tests failed (%s%%)!" % (fail, tot, fail_pcnt)
+ self.log.info(msg)
+ test_cases_log.write('\n\nSUMMARY: %s' % msg)
+
+ test_cases_log.close()
+ self.log.info("Log for test cases saved at %s" % test_cases_logfn)
+
+ if fail_ratio > self.cfg['max_fail_ratio']:
+ max_fail_pcnt = self.cfg['max_fail_ratio'] * 100
+ raise EasyBuildError("Over %s%% of test cases failed, assuming broken build.", max_fail_pcnt)
+
+ # cleanup
+ try:
+ shutil.rmtree(self.examples_dir)
+ shutil.rmtree(local_nwchemrc_dir)
+ except OSError as err:
+ raise EasyBuildError("Cleanup failed: %s", err)
+
+ # set post msg w.r.t. cleaning up $HOME/.nwchemrc symlink
+ self.postmsg += "\nRemember to clean up %s after all NWChem builds are finished." % self.home_nwchemrc
+
+ except OSError as err:
+ raise EasyBuildError("Failed to run test cases: %s", err)