def _modify_qchem_according_to_version(cls, qchem_cmd):
cmd2 = copy.deepcopy(qchem_cmd)
try:
from rubicon.utils.qchem_info import get_qchem_version
cur_version = get_qchem_version()
except:
cur_version = parse_version("4.3.0")
if cmd2 is not None:
if cur_version >= parse_version("4.3.0"):
if cmd2[0] == "qchem":
if "-seq" in cmd2:
cmd2.remove("-seq")
if "NERSC_HOST" in os.environ and \
os.environ["NERSC_HOST"] in ["cori", "edison"]:
if "-dbg" not in cmd2:
cmd2.insert(1, "-dbg")
if "-seq" in cmd2:
cmd2.remove("-seq")
elif "NERSC_HOST" in os.environ and \
os.environ["NERSC_HOST"] == "matgen":
if "-dbg" not in cmd2:
cmd2.insert(1, "-dbg")
if "-seq" in cmd2:
cmd2.remove("-seq")
else:
if "-dbg" in cmd2:
cmd2.remove("-dbg")
if "-pbs" in cmd2:
cmd2.remove("-pbs")
return cmd2
def _modify_qchem_according_to_version(cls, qchem_cmd):
cmd2 = copy.deepcopy(qchem_cmd)
try:
from rubicon.utils.qchem_info import get_qchem_version
cur_version = get_qchem_version()
except:
cur_version = parse_version("4.3.0")
if cmd2 is not None:
if cur_version >= parse_version("4.3.0"):
if cmd2[0] == "qchem":
if "-seq" in cmd2:
cmd2.remove("-seq")
if "NERSC_HOST" in os.environ and \
os.environ["NERSC_HOST"] in ["cori", "edison"]:
if "-dbg" not in cmd2:
cmd2.insert(1, "-dbg")
if "-seq" in cmd2:
cmd2.remove("-seq")
elif "NERSC_HOST" in os.environ and \
os.environ["NERSC_HOST"] == "matgen":
if "-dbg" not in cmd2:
cmd2.insert(1, "-dbg")
if "-seq" in cmd2:
cmd2.remove("-seq")
else:
if "-dbg" in cmd2:
cmd2.remove("-dbg")
if "-pbs" in cmd2:
cmd2.remove("-pbs")
return cmd2
def is_openmp_compatible(qcinp):
for j in qcinp.jobs:
if j.params["rem"]["jobtype"] == "freq":
return False
try:
from rubicon.utils.qchem_info import get_qchem_version
cur_version = get_qchem_version()
except:
cur_version = parse_version("4.3.0")
if cur_version < parse_version("4.3.0"):
if j.params["rem"]["exchange"] in ["pbe", "b"] \
and "correlation" in j.params['rem'] \
and j.params["rem"]["correlation"] in ["pbe", "lyp"]:
return False
return True
def is_openmp_compatible(qcinp):
for j in qcinp.jobs:
if j.params["rem"]["jobtype"] == "freq":
return False
try:
from rubicon.utils.qchem_info import get_qchem_version
cur_version = get_qchem_version()
except:
cur_version = parse_version("4.3.0")
if cur_version < parse_version("4.3.0"):
if j.params["rem"]["exchange"] in ["pbe", "b"] \
and "correlation" in j.params['rem'] \
and j.params["rem"]["correlation"] in ["pbe", "lyp"]:
return False
return True
def _modify_qchem_according_to_version(cls, qchem_cmd):
cmd2 = copy.deepcopy(qchem_cmd)
try:
from rubicon.utils.qchem_info import get_qchem_version
cur_version = get_qchem_version()
except:
cur_version = "4.3.0"
if cur_version >= parse_version("4.3.0"):
if cmd2[0] == "qchem":
if "-dbg" not in cmd2:
cmd2.insert(1, "-dbg")
if "-seq" in cmd2:
cmd2.remove("-seq")
if "PBS_JOBID" in os.environ and \
("hopque" in os.environ["PBS_JOBID"] or
"edique" in os.environ["PBS_JOBID"]):
if "-pbs" not in cmd2:
cmd2.insert(2, "-pbs")
else:
if "-dbg" in cmd2:
cmd2.remove("-dbg")
if "-pbs" in cmd2:
cmd2.remove("-pbs")
return cmd2
