When I use dpdata to convert .xyz file to raw file and npy file, I meet some questions. #371
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TongTongMaster
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Hi, I had the same problem. You should replace "forces" by "force" in your .XYZ file. |
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When I use dpdata to convert .xyz file to raw file and npy file, I meet some questions.
**Version:**dpdata-0.2.10
**Install:**install with pip
**Input file:**Si_t300_s095.xyz(It is the file needed to be converted and uploaded
Si_t300_s095.zip
running command:
d_xyz=dpdata.MultiSystems.from_file('Si_t300_s095.xyz',fmt='quip/gap/xyz')
num = d_xyz.get_nframes()
print('%d frames were detected from xyzfile\n' % (num))
Error:
Traceback (most recent call last):
File "dp_xyz.py", line 6, in
d_xyz=dpdata.MultiSystems.from_file('Si_t300_s095.xyz',fmt='quip/gap/xyz')
File "/BIGDATA1/hit_yhjing_2/.local/lib/python3.8/site-packages/dpdata/system.py", line 1242, in from_file
multi_systems.load_systems_from_file(file_name=file_name,fmt=fmt, **kwargs)
File "/BIGDATA1/hit_yhjing_2/.local/lib/python3.8/site-packages/dpdata/system.py", line 1256, in load_systems_from_file
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
File "/BIGDATA1/hit_yhjing_2/.local/lib/python3.8/site-packages/dpdata/system.py", line 1186, in from_fmt_obj
for dd in fmtobj.from_multi_systems(directory, **kwargs):
File "/BIGDATA1/hit_yhjing_2/.local/lib/python3.8/site-packages/dpdata/xyz/quip_gap_xyz.py", line 16, in next
return self.handle_single_xyz_frame(next(self.block_generator))
File "/BIGDATA1/hit_yhjing_2/.local/lib/python3.8/site-packages/dpdata/xyz/quip_gap_xyz.py", line 94, in handle_single_xyz_frame
raise RuntimeError("unknown field {}".format(kv_dict['key']))
RuntimeError: unknown field forces
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