def parse_wf_for_latt_constants(wf_id):
lpad = LaunchPad().from_file(lpad_file_path)
wf = lpad.get_wf_by_fw_id(wf_id)
lattdata = {}
print('{} workflow retrieved with {} fws in it'.format(
wf.name, len(wf.fws)))
for fw in wf.fws:
print('\t{}'.format(fw.name))
if 'structure optimization' not in fw.name:
raise ValueError("Not a recognized firework!")
elif fw.state != 'COMPLETED':
print('\t\tstatus = {}, so skipping'.format(fw.state))
continue
pat = fw.launches[-1].launch_dir
s = Poscar.from_file(os.path.join(pat, 'CONTCAR.relax2.gz')).structure
nom = s.composition.reduced_formula
if nom in lattdata:
raise ValueError("{} already exists in lattdata??".format(nom))
elif (max(s.lattice.abc) - min(s.lattice.abc)) > 0.00001 or (
max(s.lattice.angles) - min(s.lattice.angles)) > 0.00001:
raise ValueError("Error occured with lattice relaxation??".format(
s.lattice))
else:
lattdata.update({nom: s.lattice.abc[0]})
print('\nFinalized lattice constant set:\n{}'.format(lattdata))
return lattdata
def get_wf_timing(wf_id, returnval=False):
lp = LaunchPad().from_file(lpad_file_path)
wf = lp.get_wf_by_fw_id(wf_id)
out_run_stats = []
just_non_polar_stats = []
for fw in wf.fws:
ld = fw.launches[-1].launch_dir
out = None
if 'OUTCAR' in os.listdir(ld):
out = Outcar(os.path.join(ld, 'OUTCAR'))
elif 'OUTCAR.gz' in os.listdir(ld):
out = Outcar(os.path.join(ld, 'OUTCAR.gz'))
if out:
out_run_stats.append(out.run_stats.copy())
if 'nonpolar_polarization' in fw.name:
just_non_polar_stats.append(out.run_stats.copy())
ld += '/polarization'
if os.path.exists(ld):
out = None
if 'OUTCAR' in os.listdir(ld):
out = Outcar(os.path.join(ld, 'OUTCAR'))
elif 'OUTCAR.gz' in os.listdir(ld):
out = Outcar(os.path.join(ld, 'OUTCAR.gz'))
if out:
out_run_stats.append(out.run_stats.copy())
cores = out_run_stats[0]['cores']
print('Workflow {} retrieved {} Outcars all run on {} cores'.format(
wf.name, len(out_run_stats), cores))
timestat = {
k: 0
for k in [
'Elapsed time (sec)', 'System time (sec)', 'User time (sec)',
'Total CPU time used (sec)'
]
}
print('\nNon-Polar calc (non-polarization) alone took:')
if len(just_non_polar_stats) != 1:
raise ValueError("Too many non polar calcs?? = {}".format(
len(just_non_polar_stats)))
else:
for k, v in just_non_polar_stats[0].items():
if k in timestat.keys():
print("\t{}: {}".format(k, round(v, 2)))
for out in out_run_stats:
if out['cores'] != cores:
raise ValueError(
"Inconsisten number of cores for timing! {} vs {}".format(
cores, out['cores']))
for k, v in out.items():
if k in timestat:
timestat[k] += v
print("\nSummary of TOTAL wf timing:")
for k, v in timestat.items():
print("\t{}: {}".format(k, round(v, 2)))
if not returnval:
return
else:
return {'tot': timestat, 'nonpolar': just_non_polar_stats}
