def decompress():
nodes = getNodeInfo()
ncore = min(nodes.values())
if os.path.isfile('CHGCAR.gz'):
print('Decompressing CHGCAR.gz in ' + os.getcwd() + '.')
execute('pigz -f -d -6 -p' + str(ncore) + ' CHGCAR.gz')
if os.path.isfile('WAVECAR.gz'):
print('Decompressing WAVECAR.gz in ' + os.getcwd() + '.')
execute('pigz -f -d -6 -p' + str(ncore) + ' WAVECAR.gz')
def run(ratio = 1,cwd = None):
global vasp
#could move hybrid to parallel setup
if cwd == None:
cwd = os.getcwd();
nodes = getNodeInfo()
#cores = mysql_query('SELECT `cores` FROM `clusters` WHERE `name` = ' + str(os.getenv('VSC_INSTITUTE_CLUSTER')))
hybrid = str(int(min(nodes.values())/int(ratio)))
return execute('mympirun -h ' + hybrid + ' --output ' + cwd + '/tempout ' + vasp)
def parallelSetup(settings):
numKP = getIBZKPT()
nodes = getNodeInfo()
ncore = min(nodes.values())
kpar = min(len(nodes),numKP)
settings['INCAR']['NCORE'] = ncore
if 'LHFCALC' in settings['INCAR'].keys():
if settings['INCAR']['LHFCALC'] == '.TRUE.':
settings['INCAR']['NCORE'] = 1
#unsure about HFc
if 'ALGO' in settings['INCAR'].keys():
if settings['INCAR']['ALGO'][0:2] == 'GW' or settings['INCAR']['ALGO'] == 'ACFDT' or settings['INCAR']['ALGO'] == 'HFc':
settings['INCAR']['NCORE'] = 1
settings['INCAR']['KPAR'] = kpar
return settings