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ouput difference position if cp.pos is inconsistent with cp.cel #327

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Merged
wanghan-iapcm merged 1 commit into from
Jul 11, 2022
Merged

ouput difference position if cp.pos is inconsistent with cp.cel #327

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11 changes: 10 additions & 1 deletion dpdata/qe/traj.py
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Original file line number Diff line number Diff line change
Expand Up @@ -198,7 +198,16 @@ def to_system_data(input_name, prefix, begin = 0, step = 1) :
begin = begin,
step = step,
convert = length_convert)
assert(csteps == tmp_steps), "the step key between files are not consistent"
if csteps != tmp_steps:
csteps.append(None)
tmp_steps.append(None)
for int_id in range(len(csteps)):
if csteps[int_id] != tmp_steps[int_id]:
break
step_id = begin + int_id*step
raise RuntimeError(f"the step key between files are not consistent. "
f"The difference locates at step: {step_id}, "
f".pos is {csteps[int_id]}, .cel is {tmp_steps[int_id]}")
except FileNotFoundError :
data['cells'] = np.tile(cell, (data['coords'].shape[0], 1, 1))
return data, csteps
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