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Could you provide an example file to reproduce the error? |
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When I use dpgen, I get an error at the last step of 02.fp
nohup: ignoring input
Traceback (most recent call last):
File "/public1/home/scfa8472/anaconda3/lib/python3.11/site-packages/numpy/lib/npyio.py", line 1623, in savetxt
v = format % tuple(row) + newline
~~~~~~~^~~~~~~~~~~~
TypeError: must be real number, not NoneType
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/public1/home/scfa8472/.local/bin/dpgen", line 8, in
sys.exit(main())
^^^^^^
File "/public1/home/scfa8472/.local/lib/python3.11/site-packages/dpgen/main.py", line 255, in main
args.func(args)
File "/public1/home/scfa8472/.local/lib/python3.11/site-packages/dpgen/generator/run.py", line 5411, in gen_run
run_iter(args.PARAM, args.MACHINE)
File "/public1/home/scfa8472/.local/lib/python3.11/site-packages/dpgen/generator/run.py", line 4766, in run_iter
post_fp(ii, jdata)
File "/public1/home/scfa8472/.local/lib/python3.11/site-packages/dpgen/generator/run.py", line 4622, in post_fp
post_fp_vasp(iter_index, jdata)
File "/public1/home/scfa8472/.local/lib/python3.11/site-packages/dpgen/generator/run.py", line 4230, in post_fp_vasp
all_sys.to_deepmd_raw(sys_data_path)
File "/public1/home/scfa8472/.local/lib/python3.11/site-packages/dpdata/system.py", line 1654, in to_format
return self.to_fmt_obj(ff(), *args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/public1/home/scfa8472/.local/lib/python3.11/site-packages/dpdata/system.py", line 1127, in to_fmt_obj
return fmtobj.to_labeled_system(self.data, *args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/public1/home/scfa8472/.local/lib/python3.11/site-packages/dpdata/format.py", line 238, in to_labeled_system
return self.to_system(data, *args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/public1/home/scfa8472/.local/lib/python3.11/site-packages/dpdata/plugins/deepmd.py", line 30, in to_system
dpdata.deepmd.raw.dump(file_name, data)
File "/public1/home/scfa8472/.local/lib/python3.11/site-packages/dpdata/deepmd/raw.py", line 124, in dump
np.savetxt(
File "/public1/home/scfa8472/anaconda3/lib/python3.11/site-packages/numpy/lib/npyio.py", line 1625, in savetxt
raise TypeError("Mismatch between array dtype ('%s') and "
TypeError: Mismatch between array dtype ('object') and format specifier ('%.18e')
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