parser.add_option('-g', dest='gasphase_directory', action='store', default = 'gasphase',
help='path to directory containing gasphase speces - default: rootdir/%default')
parser.add_option('-o', dest='outputfile', action='store', default='output',
help='Name of outputfile - default: %default')
opts, args = parser.parse_args()
if len(args) == 0:
parser.error("The directory (rootdir) must be given")
elif len(args) >1:
parser.error("Too many arguments. Only the directory (rootdir) must be given")
rootdir = args[0]
if rootdir[-1] == '/':
rootdir = rootdir[:-1]
print "\nExtracting VASP data from: " + str(rootdir)
if opts.gasphase_directory == 'gasphase':
gasphase_dir = os.path.join(rootdir, 'gasphase')
else:
gasphase_dir = opts.gasphase_directory
OA = VASP_DATA(rootdir, gasphase_dir)
OA.write_outputdata(opts.outputfile)
help='Output driver; can be any driver supported by SOFT '
'(hdf5, json, mongo...) in addition to txt '
'- default: %default')
parser.add_option('--options', help='Additional options passed to the driver.')
opts, args = parser.parse_args()
if len(args) == 0:
parser.error("The directory (rootdir) must be given")
elif len(args) > 1:
parser.error('Too many arguments. Only the directory (rootdir) must '
'be given')
# Append output file extension if it is missing
if opts.driver in ('hdf5',
'json') and not '.' in os.path.basename(opts.output):
opts.output += '.' + opts.driver
rootdir = args[0]
if rootdir[-1] == '/':
rootdir = rootdir[:-1]
print("\nExtracting VASP data from: " + str(rootdir))
if opts.gasphase_directory == 'gasphase':
gasphase_dir = os.path.join(rootdir, 'gasphase')
else:
gasphase_dir = opts.gasphase_directory
OA = VASP_DATA(rootdir, gasphase_dir)
OA.write_outputdata(uri=opts.output, driver=opts.driver, options=opts.options)
parser.add_option('--options',
help='Additional options passed to the driver.')
opts, args = parser.parse_args()
if len(args) == 0:
parser.error("The directory (rootdir) must be given")
elif len(args) >1:
parser.error('Too many arguments. Only the directory (rootdir) must '
'be given')
# Append output file extension if it is missing
if opts.driver in ('hdf5', 'json') and not '.' in os.path.basename(opts.output):
opts.output += '.' + opts.driver
rootdir = args[0]
if rootdir[-1] == '/':
rootdir = rootdir[:-1]
print("\nExtracting VASP data from: " + str(rootdir))
if opts.gasphase_directory == 'gasphase':
gasphase_dir = os.path.join(rootdir, 'gasphase')
else:
gasphase_dir = opts.gasphase_directory
OA = VASP_DATA(rootdir, gasphase_dir)
OA.write_outputdata(uri=opts.output, driver=opts.driver,
options=opts.options)