Why do the following errors occur when converting the output file of QE structure optimization into the input file of deepmd-kit using dpdata? How can we solve this problem #489
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Hewujiutian
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Could you provide the file? |
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This is the input file:
import dpdata
d_tobermorite = dpdata.LabeledSystem("9tobermorite.out",fmt="qe/pw/scf")
d_tobermorite.to("deepmd/npy","deepmd_data",set_size=d_tobermorite.get_nframes())
Error reporting:
Traceback (most recent call last):
File "deepmd.py", line 2, in
d_tobermorite = dpdata.LabeledSystem("9tobermorite.out",fmt="qe/pw/scf")
File "/home/lhx/.local/lib/python3.8/site-packages/dpdata/system.py", line 281, in init
self.from_fmt(
File "/home/lhx/.local/lib/python3.8/site-packages/dpdata/system.py", line 318, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
File "/home/lhx/.local/lib/python3.8/site-packages/dpdata/system.py", line 1162, in from_fmt_obj
data = fmtobj.from_labeled_system(file_name, **kwargs)
File "/home/lhx/.local/lib/python3.8/site-packages/dpdata/plugins/qe.py", line 50, in from_labeled_system
) = dpdata.qe.scf.get_frame(file_name)
File "/home/lhx/.local/lib/python3.8/site-packages/dpdata/qe/scf.py", line 147, in get_frame
cell = get_cell(inlines)
File "/home/lhx/.local/lib/python3.8/site-packages/dpdata/qe/scf.py", line 42, in get_cell
ret.append([float(jj) for jj in ii.split()[0:3]])
File "/home/lhx/.local/lib/python3.8/site-packages/dpdata/qe/scf.py", line 42, in
ret.append([float(jj) for jj in ii.split()[0:3]])
ValueError: could not convert string to float: 'K_POINTS'
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