def postprocess(self):
if self.gzipped:
if "edique" in os.environ["PBS_JOBID"] or "hopque" in os.environ["PBS_JOBID"]:
cur_dir = os.getcwd()
file_list = [os.path.join(cur_dir, name) for name in glob.glob("*")]
gzip_cmd = shlex.split("aprun -n1 -N1 gzip") + file_list
subprocess.call(gzip_cmd)
else:
gzip_dir(".")
def postprocess(self):
if self.gzipped:
if "PBS_JOBID" in os.environ and "edique" in os.environ["PBS_JOBID"]:
cur_dir = os.getcwd()
file_list = [os.path.join(cur_dir, name) for name in glob.glob("*")]
nodelist = os.environ["QCNODE"]
gzip_cmd = shlex.split("aprun -n1 -N1 -L {} gzip".format(nodelist)) + file_list
subprocess.call(gzip_cmd)
else:
gzip_dir(".")
def postprocess(self):
if self.gzipped:
if "NERSC_HOST" in os.environ and os.environ["NERSC_HOST"] == "edison":
cur_dir = os.getcwd()
file_list = [os.path.join(cur_dir, name) for name in glob.glob("*")]
nodelist = os.environ["QCNODE"]
gzip_cmd = shlex.split("srun -N 1 --ntasks-per-node 1 --nodelist "
"{} gzip".format(nodelist)) + file_list
subprocess.call(gzip_cmd)
else:
gzip_dir(".")
def postprocess(self):
if self.gzipped:
if "NERSC_HOST" in os.environ and os.environ["NERSC_HOST"] == "edison":
cur_dir = os.getcwd()
file_list = [os.path.join(cur_dir, name) for name in glob.glob("*")]
nodelist = os.environ["QCNODE"]
gzip_cmd = shlex.split("srun -N 1 --ntasks-per-node 1 --nodelist "
"{} gzip".format(nodelist)) + file_list
subprocess.call(gzip_cmd)
else:
gzip_dir(".")
def postprocess(self):
"""
Postprocessing includes renaming and gzipping where necessary.
Also copies the magmom to the incar if necessary
"""
for f in VASP_OUTPUT_FILES + [self.output_file]:
if os.path.exists(f):
if self.final and self.suffix != "":
shutil.move(f, "{}{}".format(f, self.suffix))
elif self.suffix != "":
shutil.copy(f, "{}{}".format(f, self.suffix))
if self.copy_magmom and not self.final:
try:
outcar = Outcar("OUTCAR")
magmom = [m['tot'] for m in outcar.magnetization]
incar = Incar.from_file("INCAR")
incar['MAGMOM'] = magmom
incar.write_file("INCAR")
except:
logging.error('MAGMOM copy from OUTCAR to INCAR failed')
if self.gzipped:
gzip_dir(".")
def postprocess(self):
if self.gzipped:
gzip_dir(".")