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update CP2K easyblock to use do_regtest.py script for recent versions (WIP) #2984

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update CP2K easyblock to use do_regtest.py script for recent versions (WIP) #2984

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120 changes: 64 additions & 56 deletions easybuild/easyblocks/c/cp2k.py
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Original file line number Diff line number Diff line change
Expand Up @@ -726,68 +726,76 @@ def test_step(self):
regtest_refdir = d
break

# location of do_regtest script
cfg_fn = 'cp2k_regtest.cfg'
# figure out location of do_regtest script

regtest_script = os.path.join(self.cfg['start_dir'], 'tools', 'regtesting', 'do_regtest')
regtest_cmd = [regtest_script, '-nobuild', '-config', cfg_fn]
if LooseVersion(self.version) < LooseVersion('7.1'):
# -nosvn option was removed in CP2K 7.1
regtest_cmd.insert(1, '-nosvn')

# older version of CP2K
if not os.path.exists(regtest_script):
regtest_script = os.path.join(self.cfg['start_dir'], 'tools', 'do_regtest')
regtest_cmd = [regtest_script, '-nocvs', '-quick', '-nocompile', '-config', cfg_fn]

regtest_cmd = ' '.join(regtest_cmd)

# patch do_regtest so that reference output is used
if regtest_refdir:
self.log.info("Using reference output available in %s" % regtest_refdir)
try:
for line in fileinput.input(regtest_script, inplace=1, backup='.orig.refout'):
line = re.sub(r"^(dir_last\s*=\${dir_base})/.*$", r"\1/%s" % regtest_refdir, line)
sys.stdout.write(line)
except IOError as err:
raise EasyBuildError("Failed to modify '%s': %s", regtest_script, err)
# new do_regtest.py script was introduced in CP2K v9.1 (do_regtest was removed in v2023.2),
# start using it for CP2K v2022.1 and newer
if LooseVersion(self.version) >= LooseVersion('2022.1'):
regtest_script = os.path.join(self.cfg['start_dir'], 'tools', 'regtesting', 'do_regtest.py')
regtest_cmd = ['python', regtest_script, self.typearch, self.cfg['type']]

else:
self.log.info("No reference output found for regression test, just continuing without it...")
# configuration file for CP2K's test suite
cfg_fn = 'cp2k_regtest.cfg'

regtest_script = os.path.join(self.cfg['start_dir'], 'tools', 'regtesting', 'do_regtest')
regtest_cmd = [regtest_script, '-nobuild', '-config', cfg_fn]
if LooseVersion(self.version) < LooseVersion('7.1'):
# -nosvn option was removed in CP2K 7.1
regtest_cmd.insert(1, '-nosvn')

# older version of CP2K
if not os.path.exists(regtest_script):
regtest_script = os.path.join(self.cfg['start_dir'], 'tools', 'do_regtest')
regtest_cmd = [regtest_script, '-nocvs', '-quick', '-nocompile', '-config', cfg_fn]

# patch do_regtest so that reference output is used
if regtest_refdir:
self.log.info("Using reference output available in %s" % regtest_refdir)
try:
for line in fileinput.input(regtest_script, inplace=1, backup='.orig.refout'):
line = re.sub(r"^(dir_last\s*=\${dir_base})/.*$", r"\1/%s" % regtest_refdir, line)
sys.stdout.write(line)
except IOError as err:
raise EasyBuildError("Failed to modify '%s': %s", regtest_script, err)

# prefer using 4 cores, since some tests require/prefer square (n^2) numbers or powers of 2 (2^n)
test_core_cnt = min(self.cfg['parallel'], 4)
if get_avail_core_count() < test_core_cnt:
raise EasyBuildError("Cannot run MPI tests as not enough cores (< %s) are available", test_core_cnt)
else:
self.log.info("Using %s cores for the MPI tests" % test_core_cnt)

# configure regression test
cfg_txt = '\n'.join([
'FORT_C_NAME="%(f90)s"',
'dir_base=%(base)s',
'cp2k_version=%(cp2k_version)s',
'dir_triplet=%(triplet)s',
'export ARCH=${dir_triplet}',
'cp2k_dir=%(cp2k_dir)s',
'leakcheck="YES"',
'maxtasks=%(maxtasks)s',
'cp2k_run_prefix="%(mpicmd_prefix)s"',
]) % {
'f90': os.getenv('F90'),
'base': os.path.dirname(os.path.normpath(self.cfg['start_dir'])),
'cp2k_version': self.cfg['type'],
'triplet': self.typearch,
'cp2k_dir': os.path.basename(os.path.normpath(self.cfg['start_dir'])),
'maxtasks': self.cfg['maxtasks'],
'mpicmd_prefix': self.toolchain.mpi_cmd_for('', test_core_cnt),
}

write_file(cfg_fn, cfg_txt)
self.log.debug("Contents of %s: %s" % (cfg_fn, cfg_txt))
else:
self.log.info("No reference output found for regression test, just continuing without it...")

# prefer using 4 cores, since some tests require/prefer square (n^2) numbers or powers of 2 (2^n)
test_core_cnt = min(self.cfg['parallel'], 4)
if get_avail_core_count() < test_core_cnt:
raise EasyBuildError("Cannot run MPI tests as not enough cores (< %s) are available", test_core_cnt)
else:
self.log.info("Using %s cores for the MPI tests" % test_core_cnt)

# configure regression test
cfg_txt = '\n'.join([
'FORT_C_NAME="%(f90)s"',
'dir_base=%(base)s',
'cp2k_version=%(cp2k_version)s',
'dir_triplet=%(triplet)s',
'export ARCH=${dir_triplet}',
'cp2k_dir=%(cp2k_dir)s',
'leakcheck="YES"',
'maxtasks=%(maxtasks)s',
'cp2k_run_prefix="%(mpicmd_prefix)s"',
]) % {
'f90': os.getenv('F90'),
'base': os.path.dirname(os.path.normpath(self.cfg['start_dir'])),
'cp2k_version': self.cfg['type'],
'triplet': self.typearch,
'cp2k_dir': os.path.basename(os.path.normpath(self.cfg['start_dir'])),
'maxtasks': self.cfg['maxtasks'],
'mpicmd_prefix': self.toolchain.mpi_cmd_for('', test_core_cnt),
}

cfg_fn = 'cp2k_regtest.cfg'
write_file(cfg_fn, cfg_txt)
self.log.debug("Contents of %s: %s" % (cfg_fn, cfg_txt))

# run regression test
(regtest_output, ec) = run_cmd(regtest_cmd, log_all=True, simple=False, log_output=True)
(regtest_output, ec) = run_cmd(' '.join(regtest_cmd), log_all=True, simple=False, log_output=True)

if ec == 0:
self.log.info("Regression test output:\n%s" % regtest_output)
Expand Down