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Update GAMESS easyblock for 20240715-R2 #3990

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Update GAMESS easyblock for 20240715-R2 #3990

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72 changes: 48 additions & 24 deletions easybuild/easyblocks/g/gamess_us.py
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Original file line number Diff line number Diff line change
Expand Up @@ -34,6 +34,7 @@
@author: Pablo Escobar (sciCORE, SIB, University of Basel)
@author: Benjamin Roberts (The University of Auckland)
@author: Alex Domingo (Vrije Universiteit Brussel)
@author: Sven Hansen (RWTH Aachen University)
"""
import fileinput
import glob
Expand All @@ -57,6 +58,7 @@
GAMESS_SERIAL_TESTS = [
'exam05', # only the gradients for CITYP=CIS run in parallel
'exam32', # only CCTYP=CCSD or CCTYP=CCSD(T) can run in parallel
'exam39', # cannot be run in parallel
'exam42', # ROHF'S CCTYP must be CCSD or CR-CCL, with serial execution
'exam45', # only CCTYP=CCSD or CCTYP=CCSD(T) can run in parallel
'exam46', # ROHF'S CCTYP must be CCSD or CR-CCL, with serial execution
Expand Down Expand Up @@ -121,6 +123,9 @@ def configure_step(self):
"""Configure GAMESS-US via install.info file"""
installinfo_opts = {}

# general information
installinfo_opts["GMS_VERSION"] = self.version

# installation paths
installinfo_opts["GMS_PATH"] = self.installdir
installinfo_opts["GMS_BUILD_DIR"] = self.builddir
Expand Down Expand Up @@ -191,7 +196,11 @@ def configure_step(self):
installinfo_opts["GMS_THREADED_BLAS"] = self.omp_enabled

elif mathlib == 'openblas':
mathlib_flags = "-lopenblas -lgfortran"
if LooseVersion(self.version) >= LooseVersion('20240715'):
mathlib_flags = "-lopenblas64 -lgomp"
else:
mathlib_flags = "-lopenblas -lgfortran"

if LooseVersion(self.version) >= LooseVersion('20210101'):
mathlib_subfolder = 'lib'

Expand Down Expand Up @@ -328,8 +337,13 @@ def configure_step(self):
write_file(installinfo_file, installinfo_txt)
self.log.debug(f"Contents of {installinfo_file}:\n{read_file(installinfo_file)}")

# patch hardcoded settings in rungms to use values specified in easyconfig file
rungms = os.path.join(self.builddir, 'rungms')
if LooseVersion(self.version) >= LooseVersion("20240715"):
# rungms-dev is the "new" rungms
rungms_dev = os.path.join(self.builddir, 'rungms-dev')
copy_file(rungms_dev, rungms)

# patch hardcoded settings in rungms to use values specified in easyconfig file
extra_gmspath_lines = "set ERICFMT=$GMSPATH/auxdata/ericfmt.dat\nset MCPPATH=$GMSPATH/auxdata/MCP\n"
try:
for line in fileinput.input(rungms, inplace=1, backup='.orig'):
Expand Down Expand Up @@ -380,32 +394,42 @@ def configure_step(self):

def build_step(self):
"""Custom build procedure for GAMESS-US: using compddi, compall and lked scripts."""
compddi = os.path.join(self.cfg['start_dir'], 'ddi', 'compddi')
run_shell_cmd(compddi)

# make sure the libddi.a library is present
libddi = os.path.join(self.cfg['start_dir'], 'ddi', 'libddi.a')
if not os.path.isfile(libddi):
raise EasyBuildError("The libddi.a library (%s) was never built", libddi)
else:
self.log.info("The libddi.a library (%s) was successfully built.", libddi)
if LooseVersion(self.version) < LooseVersion("20240715"):
# Legacy build procedure using compddi, compall and lked
compddi = os.path.join(self.cfg['start_dir'], 'ddi', 'compddi')
run_shell_cmd(compddi)

# make sure the libddi.a library is present
libddi = os.path.join(self.cfg['start_dir'], 'ddi', 'libddi.a')
if not os.path.isfile(libddi):
raise EasyBuildError("The libddi.a library (%s) was never built", libddi)
else:
self.log.info("The libddi.a library (%s) was successfully built.", libddi)

ddikick = os.path.join(self.cfg['start_dir'], 'ddi', 'ddikick.x')
if os.path.isfile(ddikick):
self.log.info("The ddikick.x executable (%s) was successfully built.", ddikick)
ddikick = os.path.join(self.cfg['start_dir'], 'ddi', 'ddikick.x')
if os.path.isfile(ddikick):
self.log.info("The ddikick.x executable (%s) was successfully built.", ddikick)

if self.cfg['ddi_comm'] == 'sockets':
src = ddikick
dst = os.path.join(self.cfg['start_dir'], 'ddikick.x')
self.log.info("Moving ddikick.x executable from %s to %s.", src, dst)
os.rename(src, dst)
if self.cfg['ddi_comm'] == 'sockets':
src = ddikick
dst = os.path.join(self.cfg['start_dir'], 'ddikick.x')
self.log.info("Moving ddikick.x executable from %s to %s.", src, dst)
os.rename(src, dst)

compall_cmd = os.path.join(self.cfg['start_dir'], 'compall')
compall = " ".join([self.cfg['prebuildopts'], compall_cmd, self.cfg['buildopts']])
run_shell_cmd(compall)
compall_cmd = os.path.join(self.cfg['start_dir'], 'compall')
compall = " ".join([self.cfg['prebuildopts'], compall_cmd, self.cfg['buildopts']])
run_shell_cmd(compall)

gamess_cmd = f"{os.path.join(self.cfg['start_dir'], 'lked')} gamess {self.version}"
run_shell_cmd(gamess_cmd)
gamess_cmd = f"{os.path.join(self.cfg['start_dir'], 'lked')} gamess {self.version}"
run_shell_cmd(gamess_cmd)
else:
make_gamess = " ".join([
self.cfg['prebuildopts'],
"make",
f"-j {self.cfg.parallel}",
self.cfg['buildopts']
])
run_shell_cmd(make_gamess)

def test_step(self):
"""Run GAMESS-US tests (if 'runtest' easyconfig parameter is set to True)."""
Expand Down