def makefolder(self):
#print self.path
copyfromtemplate(self.foldername)
root=XmlParser("{}/exciton.xml".format(self.foldername))
exciton=root.find("exciton")
exciton.find("tasks").text="input"
XmlWriter(root,"{}/exciton.xml".format(self.foldername))
with cd(self.foldername):
sp.call("xtp_tools -e exciton -o exciton.xml > exciton.log",shell=True)
self.modcomfile("system.com")
exciton.find("tasks").text="dft,parse,gwbse"
XmlWriter(root,"{}/exciton.xml".format(self.foldername))
def makefolder(self):
#print self.path
copyfromtemplate(self.foldername)
root = XmlParser("{}/exciton.xml".format(self.foldername))
exciton = root.find("exciton")
gwbseengine = exciton.find("gwbse_engine")
gwbseengine.find("tasks").text = "input"
XmlWriter(root, "{}/exciton.xml".format(self.foldername))
with cd(self.foldername):
sp.call("xtp_tools -e exciton -o exciton.xml > exciton.log",
shell=True)
self.modcomfile("system.com")
gwbseengine.find("tasks").text = "dft,parse,gwbse"
XmlWriter(root, "{}/exciton.xml".format(self.foldername))
help="Exclude certain jobs from action,give the numbers of the jobs")
parser.add_argument(
"--include",
type=int,
nargs="+",
default=False,
help="Limit action to only the jobs, give the numbers of the jobs")
args = parser.parse_args()
if args.exclude != False and args.include != False:
print "ERROR: Excluding and Including at the same time does not work. Choose different options!"
sys.exit()
root = XmlParser(args.options)
queue = root.find("queue").text
procs = int(root.find("procs").text)
tag = root.find("tag").text
jobfile = root.find("jobfile").text
calculator = root.find("calculator").text
optionfile = root.find("optfile").text
sql = root.find("sqlfile").text
threads = int(root.find("threads").text)
cache = int(root.find("cache").text)
rsync = (root.find("rsync").text)
numberofjobs = int(root.find("clusterjobs").text)
workdir = root.find("workdir").text
modules = root.find("modules").text
source = root.find("source").text
if (root.find("xml_optionstring") != None):
const=1,
default=0,
help="Run jobs")
parser.add_argument("--read",
action='store_const',
const=1,
default=0,
help="Readout outputfiles")
args = parser.parse_args()
BohrtoAngstroem = 0.5291772109
b2a3 = BohrtoAngstroem**3
root = XmlParser(args.options)
h = float(root.find("fieldstrength").text)
tags = (root.find("tags").text).split()
if h < 10E-5:
print "Aborting. Field strength is too small"
sys.exit()
def copyfromtemplate(path):
base = os.path.realpath('.')
#print base
template = os.path.join(base, "TEMPLATE")
#print template
try:
shutil.copytree(template, path)
parser.add_argument("--setup",action='store_const', const=1, default=0,help="Setup")
parser.add_argument("--merge",action='store_const', const=1, default=0,help="Merge jobfiles")
parser.add_argument("--info",action='store_const', const=1, default=0,help="Display info about each jobfile")
parser.add_argument("--reset",type=str, nargs="+",default=False,help="Reset FAILED and or ASSIGNED to AVAILABLE")
parser.add_argument("--exclude",type=int, nargs="+", default=False,help="Exclude certain jobs from action,give the numbers of the jobs")
parser.add_argument("--include",type=int, nargs="+", default=False,help="Limit action to only the jobs, give the numbers of the jobs")
args=parser.parse_args()
if args.exclude!=False and args.include!=False:
print "ERROR: Excluding and Including at the same time does not work. Choose different options!"
sys.exit()
root=XmlParser(args.options)
queue=root.find("queue").text
procs=int(root.find("procs").text)
tag=root.find("tag").text
jobfile=root.find("jobfile").text
calculator=root.find("calculator").text
optionfile=root.find("optfile").text
sql=root.find("sqlfile").text
threads=int(root.find("threads").text)
cache=int(root.find("cache").text)
rsync=(root.find("rsync").text)
numberofjobs=int(root.find("clusterjobs").text)
workdir=root.find("workdir").text
if rsync=="true" or rsync=="1" or rsync=="True":
rsync=True
elif rsync=="false" or rsync=="0" or rsync=="False":
parser=MyParser(description="Enviroment to do numerical polarisation calculations with gwbse and gaussian")
parser.add_argument("--template","-t",type=str,required=True,help="Folder, from which to take votca-optionfiles from")
parser.add_argument("--options","-o",type=str,required=True,help="optionfile")
parser.add_argument("--setup", action='store_const', const=1, default=0,help="Setup folders")
parser.add_argument("--run", action='store_const', const=1, default=0,help="Run jobs")
parser.add_argument("--read", action='store_const', const=1, default=0,help="Readout outputfiles")
args=parser.parse_args()
BohrtoAngstroem=0.5291772109
b2a3=BohrtoAngstroem**3
root=XmlParser(args.options)
h=float(root.find("fieldstrength").text)
tags=(root.find("tags").text).split()
if h< 10E-5:
print "Aborting. Field strength is too small"
sys.exit()
def copyfromtemplate(path):
base=os.path.realpath('.')
#print base
template=os.path.join(base, "TEMPLATE")
#print template
