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wanghan-iapcmHan Wang
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Fix issue #517 (#520)
Co-authored-by: Han Wang <wang_han@iapcm.ac.cn>
1 parent 452a0e5 commit 2d8e7f2

2 files changed

Lines changed: 19 additions & 18 deletions

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dpdata/qe/traj.py

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Original file line numberDiff line numberDiff line change
@@ -205,6 +205,7 @@ def to_system_data(input_name, prefix, begin=0, step=1):
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data["cells"], tmp_steps = load_data(
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prefix + ".cel", 3, begin=begin, step=step, convert=length_convert
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)
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data["cells"] = np.transpose(data["cells"], (0, 2, 1))
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if csteps != tmp_steps:
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csteps.append(None)
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tmp_steps.append(None)

tests/qe.traj/traj6.cel

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Original file line numberDiff line numberDiff line change
@@ -1,24 +1,24 @@
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0 5.279388982187173340e+00 8.121110815096156399e-01
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0 0 5.301664983741235737e+00

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