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When I tried to use dpgen and dpdata installed by conda-forge channel, this error will occur in fp part which is using ABACUS as calculator
Description
------------
Traceback (most recent call last):
File "/lustre/home/2201110432/apps/deepmd-kit/2.2.7/bin/dpgen", line 8, in <module>
sys.exit(main())
File "/lustre/home/2201110432/apps/deepmd-kit/2.2.7/lib/python3.10/site-packages/dpgen/main.py", line 255, in main
args.func(args)
File "/lustre/home/2201110432/apps/deepmd-kit/2.2.7/lib/python3.10/site-packages/dpgen/generator/run.py", line 5411, in gen_run
run_iter(args.PARAM, args.MACHINE)
File "/lustre/home/2201110432/apps/deepmd-kit/2.2.7/lib/python3.10/site-packages/dpgen/generator/run.py", line 4766, in run_iter
post_fp(ii, jdata)
File "/lustre/home/2201110432/apps/deepmd-kit/2.2.7/lib/python3.10/site-packages/dpgen/generator/run.py", line 4626, in post_fp
post_fp_abacus_scf(iter_index, jdata)
File "/lustre/home/2201110432/apps/deepmd-kit/2.2.7/lib/python3.10/site-packages/dpgen/generator/run.py", line 4325, in post_fp_abacus_scf
_sys = dpdata.LabeledSystem(
File "/lustre/home/2201110432/apps/deepmd-kit/2.2.7/lib/python3.10/site-packages/dpdata/system.py", line 175, in __init__
self.from_fmt(
File "/lustre/home/2201110432/apps/deepmd-kit/2.2.7/lib/python3.10/site-packages/dpdata/system.py", line 212, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
File "/lustre/home/2201110432/apps/deepmd-kit/2.2.7/lib/python3.10/site-packages/dpdata/system.py", line 1064, in from_fmt_obj
data = fmtobj.from_labeled_system(file_name, **kwargs)
File "/lustre/home/2201110432/apps/deepmd-kit/2.2.7/lib/python3.10/site-packages/dpdata/plugins/abacus.py", line 57, in from_labeled_system
return dpdata.abacus.scf.get_frame(file_name)
File "/lustre/home/2201110432/apps/deepmd-kit/2.2.7/lib/python3.10/site-packages/dpdata/abacus/scf.py", line 198, in get_frame
force = get_force(outlines, natoms)
File "/lustre/home/2201110432/apps/deepmd-kit/2.2.7/lib/python3.10/site-packages/dpdata/abacus/scf.py", line 137, in get_force
force.append([float(f) for f in line.split()[1:4]])
File "/lustre/home/2201110432/apps/deepmd-kit/2.2.7/lib/python3.10/site-packages/dpdata/abacus/scf.py", line 137, in <listcomp>
force.append([float(f) for f in line.split()[1:4]])
ValueError: could not convert string to float: '(KBAR)'
I recognize that this is likely a file parsing problem after ABACUS v3.4.3, and I update my dpdata by
pip install --force-reinstall dpdata
and then no error above. Also I notice that the dpdata in conda-forge channel have the lower version 0.2.16
Detailed Description
dpdata in conda-forge channel need to be updated.
Further Information, Files, and Links
No response
The text was updated successfully, but these errors were encountered:
Summary
When I tried to use dpgen and dpdata installed by conda-forge channel, this error will occur in fp part which is using ABACUS as calculator
I recognize that this is likely a file parsing problem after ABACUS v3.4.3, and I update my dpdata by
and then no error above. Also I notice that the dpdata in conda-forge channel have the lower version 0.2.16
Detailed Description
dpdata in conda-forge channel need to be updated.
Further Information, Files, and Links
No response
The text was updated successfully, but these errors were encountered: