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): """ 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(".")