def run_task(json_file, machine_file):
with open(json_file, 'r') as fp:
jdata = json.load(fp)
with open(machine_file, 'r') as fp:
mdata = json.load(fp)
record = "record.auto_test"
model_devi_mdata = decide_model_devi_machine(mdata)
model_devi_machine = model_devi_mdata['model_devi_machine']
if ('machine_type' in model_devi_machine) and \
(model_devi_machine['machine_type'] == 'ucloud'):
model_devi_ssh_sess = None
else:
model_devi_ssh_sess = SSHSession(model_devi_machine)
fp_mdata = decide_fp_machine(mdata)
fp_machine = fp_mdata['fp_machine']
if ('machine_type' in fp_machine) and \
(fp_machine['machine_type'] == 'ucloud'):
fp_ssh_sess = None
else:
fp_ssh_sess = SSHSession(fp_machine)
confs = jdata['conf_dir']
ele_list = [key for key in jdata['potcar_map'].keys()]
key_id = jdata['key_id']
ii = jdata['task_type']
jj = jdata['task']
task_list = [
'equi', 'eos', 'elastic', 'vacancy', 'interstitial', 'surf', 'phonon',
'all'
]
task_type_list = ['vasp'] + lammps_task_type
if jj not in task_list:
raise RuntimeError("unknow task %s, something wrong" % jj)
if ii not in task_type_list:
raise RuntimeError("unknow task type %s, something wrong" % ii)
#gen_configuration
if 'confs' in confs and (not os.path.exists(confs + '/POSCAR')):
print('generate %s' % (ele_list))
if len(ele_list) == 1:
gen_confs.gen_element(ele_list[0], key_id)
else:
gen_confs.gen_alloy(ele_list, key_id)
#default task
log_iter("gen_equi", ii, "equi")
gen_equi(ii, jdata, mdata)
log_iter("run_equi", ii, "equi")
run_equi(ii, jdata, mdata, model_devi_ssh_sess)
log_iter("cmpt_equi", ii, "equi")
cmpt_equi(ii, jdata, mdata)
if jj == "eos" or jj == "all":
log_iter("gen_eos", ii, "eos")
gen_eos(ii, jdata, mdata)
log_iter("run_eos", ii, "eos")
run_eos(ii, jdata, mdata, model_devi_ssh_sess)
log_iter("cmpt_eos", ii, "eos")
cmpt_eos(ii, jdata, mdata)
if jj == "elastic" or jj == "all":
log_iter("gen_elastic", ii, "elastic")
gen_elastic(ii, jdata, mdata)
log_iter("run_elastic", ii, "elastic")
run_elastic(ii, jdata, mdata, model_devi_ssh_sess)
log_iter("cmpt_elastic", ii, "elastic")
cmpt_elastic(ii, jdata, mdata)
if jj == "vacancy" or jj == "all":
log_iter("gen_vacancy", ii, "vacancy")
gen_vacancy(ii, jdata, mdata)
log_iter("run_vacancy", ii, "vacancy")
run_vacancy(ii, jdata, mdata, model_devi_ssh_sess)
log_iter("cmpt_vacancy", ii, "vacancy")
cmpt_vacancy(ii, jdata, mdata)
if jj == "interstitial" or jj == "all":
log_iter("gen_interstitial", ii, "interstitial")
gen_interstitial(ii, jdata, mdata)
log_iter("run_interstitial", ii, "interstitial")
run_interstitial(ii, jdata, mdata, model_devi_ssh_sess)
log_iter("cmpt_interstitial", ii, "interstitial")
cmpt_interstitial(ii, jdata, mdata)
if jj == "surf" or jj == "all":
log_iter("gen_surf", ii, "surf")
gen_surf(ii, jdata, mdata)
log_iter("run_surf", ii, "surf")
run_surf(ii, jdata, mdata, model_devi_ssh_sess)
log_iter("cmpt_surf", ii, "surf")
cmpt_surf(ii, jdata, mdata)
'''
if jj=="phonon":
log_iter ("gen_phonon", ii, "phonon")
gen_phonon (ii, jdata, mdata)
log_iter ("run_phonon", ii, "phonon")
run_phonon (ii, jdata, mdata,model_devi_ssh_sess)
log_iter ("cmpt_phonon", ii, "phonon")
cmpt_phonon (ii, jdata, mdata)
'''
record_iter(record, confs, ii, jj)
def run_task (json_file, machine_file) :
with open (json_file, 'r') as fp :
jdata = json.load (fp)
with open (machine_file, 'r') as fp:
mdata = json.load (fp)
record = "record.auto_test"
confs = jdata['conf_dir']
ele_list=[key for key in jdata['potcar_map'].keys()]
key_id = jdata['key_id']
ii = jdata['task_type']
jj=jdata['task']
task_list=['equi','eos','elastic','vacancy','interstitial','surf','phonon']
if isinstance(jj,str):
if jj=='all':
all_task_list=task_list.copy()
else:
try:
assert jj in task_list
except AssertionError:
raise RuntimeError ("unknow task %s, something wrong" % jj)
all_task_list=[jj]
elif isinstance(jj,list):
try:
assert set(jj).issubset(set(task_list))
except AssertionError:
raise RuntimeError ("unknow task %s, some tasks may not supported" % ' '.join(jj))
all_task_list=jj.copy()
else:
raise RuntimeError ('unknow format for task, it must be a string or list')
task_type_list=['vasp']+lammps_task_type
#if jj not in task_list :
# raise RuntimeError ("unknow task %s, something wrong" % jj)
if ii not in task_type_list :
raise RuntimeError ("unknow task type %s, something wrong" % ii)
#gen_configuration
if 'confs' in confs and (not os.path.exists(confs+'/POSCAR')) :
print('generate %s' % (ele_list))
if len(ele_list) == 1 :
gen_confs.gen_element(ele_list[0],key_id)
else :
gen_confs.gen_alloy(ele_list,key_id)
#default task
# log_iter ("gen_equi", ii, "equi")
# gen_equi (ii, jdata, mdata)
# log_iter ("run_equi", ii, "equi")
# run_equi (ii, jdata, mdata)
# log_iter ("cmpt_equi", ii,"equi")
# cmpt_equi (ii, jdata, mdata)
for jj in all_task_list:
if jj == "equi":
log_iter ("gen_equi", ii, "equi")
gen_equi (ii, jdata, mdata)
log_iter ("run_equi", ii, "equi")
run_equi (ii, jdata, mdata)
log_iter ("cmpt_equi", ii,"equi")
cmpt_equi (ii, jdata, mdata)
if jj == "eos":
log_iter ("gen_eos", ii, "eos")
gen_eos (ii, jdata, mdata)
log_iter ("run_eos", ii, "eos")
run_eos (ii, jdata, mdata)
log_iter ("cmpt_eos", ii, "eos")
cmpt_eos (ii, jdata, mdata)
if jj=="elastic":
log_iter ("gen_elastic", ii, "elastic")
gen_elastic (ii, jdata, mdata)
log_iter ("run_elastic", ii, "elastic")
run_elastic (ii, jdata, mdata)
log_iter ("cmpt_elastic", ii, "elastic")
cmpt_elastic (ii, jdata, mdata)
if jj=="vacancy":
log_iter ("gen_vacancy", ii, "vacancy")
gen_vacancy (ii, jdata, mdata)
log_iter ("run_vacancy", ii, "vacancy")
run_vacancy (ii, jdata, mdata)
log_iter ("cmpt_vacancy", ii, "vacancy")
cmpt_vacancy (ii, jdata, mdata)
if jj=="interstitial":
log_iter ("gen_interstitial", ii, "interstitial")
gen_interstitial (ii, jdata, mdata)
log_iter ("run_interstitial", ii, "interstitial")
run_interstitial (ii, jdata, mdata)
log_iter ("cmpt_interstitial", ii, "interstitial")
cmpt_interstitial (ii, jdata, mdata)
if jj=="surf":
log_iter ("gen_surf", ii, "surf")
gen_surf (ii, jdata, mdata)
log_iter ("run_surf", ii, "surf")
run_surf (ii, jdata, mdata)
log_iter ("cmpt_surf", ii, "surf")
cmpt_surf (ii, jdata, mdata)
# if jj=="phonon":
# log_iter ("gen_phonon", ii, "phonon")
# gen_phonon (ii, jdata, mdata)
# log_iter ("run_phonon", ii, "phonon")
# run_phonon (ii, jdata, mdata)
# log_iter ("cmpt_phonon", ii, "phonon")
# cmpt_phonon (ii, jdata, mdata)
record_iter (record, confs, ii, jj)