def run_tobacco_parallel(templates, CHARGES):
apply_reindex(CHARGES)
print('running parallel on', multiprocessing.cpu_count(), 'processors...')
args = [template for template in templates]
pool = multiprocessing.Pool(multiprocessing.cpu_count())
pool.map_async(run_template, args)
pool.close()
pool.join()
def run_tobacco_serial(templates, CHARGES):
apply_reindex(CHARGES)
if IGNORE_ERRORS:
for template in templates:
try:
run_template(template)
except Exception as e:
print()
print(
'*****************************************************************'
)
print('!!!!! ERROR for template :', template, ' !!!!!')
print('!!!!! ', e, ' !!!!!')
print(
'*****************************************************************'
)
print()
else:
for template in templates:
run_template(template)
def run_tobacco_serial(templates, CHARGES): apply_reindex(CHARGES) for template in templates: run_template(template)
'Al': 18,
'Si': 19,
'P': 20,
'Cl': 21,
'Ar': 22,
'K': 23,
'Ca': 24,
'Sc': 24,
'Cr': 26,
'Mn': 27,
'Fe': 28,
'Co': 29,
'Ni': 30
}
apply_reindex(CHARGES)
for d in ['templates', 'nodes', 'edges']:
try:
os.remove(os.path.join(d, '.DS_store'))
except:
pass
for template in os.listdir('templates'):
print ''
print '========================================================================================================='
print 'template :', template
print '========================================================================================================='
print ''
TG, unit_cell, TVT, TET, TNAME, a, b, c, ang_alpha, ang_beta, ang_gamma, max_le = ct2g(