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fix: check the number of collected data in post_fp_check_fail #882

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Merged
merged 9 commits into from
Sep 1, 2022
Merged

fix: check the number of collected data in post_fp_check_fail #882

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0b23ba3
fix post_fp_check_fail
HuangJiameng Aug 17, 2022
56afbdd
Update run.py
HuangJiameng Aug 17, 2022
6a62a98
update post_fp_check_fail
HuangJiameng Aug 24, 2022
4751c76
Update run.py
HuangJiameng Aug 24, 2022
dac6073
fix post_fp_check_fail
HuangJiameng Aug 24, 2022
2634246
check npy instead of raw in post_fp_check_fail
HuangJiameng Aug 28, 2022
a9c8df2
update post_fp_check_fail using expand_sys_str
HuangJiameng Aug 29, 2022
230e9ef
update post_fp_check_fail using expand_sys_str
HuangJiameng Aug 29, 2022
f2df1af
Update run.py
HuangJiameng Aug 29, 2022
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22 changes: 15 additions & 7 deletions dpgen/generator/run.py
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Original file line number Diff line number Diff line change
Expand Up @@ -3165,20 +3165,28 @@ def run_fp (iter_index,
def post_fp_check_fail(iter_index,
jdata,
rfailed = None) :

ratio_failed = rfailed if rfailed else jdata.get('ratio_failed',0.05)
iter_name = make_iter_name(iter_index)
work_path = os.path.join(iter_name, fp_name)
fp_tasks = glob.glob(os.path.join(work_path, 'task.*'))
fp_tasks.sort()
if len(fp_tasks) == 0 :
return
# check fail according to tag_failure
fp_failed_tags = glob.glob(os.path.join(work_path, 'task.*', 'tag_failure*'))
fp_failed_tasks = [os.path.dirname(ii) for ii in fp_failed_tags]
fp_failed_tasks = list(set(fp_failed_tasks))

ntask = len(fp_tasks)
nfail = len(fp_failed_tasks)
nfail = 0

# check fail according to the number of collected data
sys_data = glob.glob(os.path.join(work_path, "data.*"))
sys_data.sort()
nframe = 0
for ii in sys_data :
sys_paths = expand_sys_str(ii)
for single_sys in sys_paths:
sys = dpdata.LabeledSystem(os.path.join(single_sys), fmt = 'deepmd/npy')
nframe += len(sys)
nfail = ntask - nframe

rfail = float(nfail) / float(ntask)
dlog.info("failed tasks: %6d in %6d %6.2f %% " % (nfail, ntask, rfail * 100.))
if rfail > ratio_failed:
Expand Down Expand Up @@ -3604,7 +3612,6 @@ def post_fp_amber_diff(iter_index, jdata):
def post_fp (iter_index,
jdata) :
fp_style = jdata['fp_style']
post_fp_check_fail(iter_index, jdata)
if fp_style == "vasp" :
post_fp_vasp(iter_index, jdata)
elif fp_style == "pwscf" :
Expand All @@ -3623,6 +3630,7 @@ def post_fp (iter_index,
post_fp_amber_diff(iter_index, jdata)
else :
raise RuntimeError ("unsupported fp style")
post_fp_check_fail(iter_index, jdata)
# clean traj
clean_traj = True
if 'model_devi_clean_traj' in jdata :
Expand Down