wanghan-iapcm
commented
2 months ago For the reason of the error, please see the pr https://github.com/deepmodeling/dpdata/pull/724
Closed Carrotkingdom closed 2 months ago
wanghan-iapcm
commented
2 months ago For the reason of the error, please see the pr https://github.com/deepmodeling/dpdata/pull/724
Summary
Please support format VC-relaxation in QE PW.
Detailed Description
When transfering the output file generated during VC-relaxation by QE: LabeledSystem('task.0/scf.out','qe/pw/scf') The error reads: Traceback (most recent call last): File "", line 1, in
File "/usr/local/lib/python3.10/dist-packages/dpdata/system.py", line 183, in init
self.from_fmt(
File "/usr/local/lib/python3.10/dist-packages/dpdata/system.py", line 220, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, kwargs)
File "/usr/local/lib/python3.10/dist-packages/dpdata/system.py", line 1113, in from_fmt_obj
data = fmtobj.from_labeled_system(file_name, kwargs)
File "/usr/local/lib/python3.10/dist-packages/dpdata/plugins/qe.py", line 50, in from_labeled_system
) = dpdata.qe.scf.get_frame(file_name)
File "/usr/local/lib/python3.10/dist-packages/dpdata/qe/scf.py", line 147, in get_frame
cell = get_cell(inlines)
File "/usr/local/lib/python3.10/dist-packages/dpdata/qe/scf.py", line 40, in get_cell
blk = get_block(lines, "CELL_PARAMETERS")
File "/usr/local/lib/python3.10/dist-packages/dpdata/qe/scf.py", line 20, in get_block
while len(lines[blk_idx]) != 0 and blk_idx != len(lines):
IndexError: list index out of range
Further Information, Files, and Links
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