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failure to run the processed  #7

@xiaowangfeng

Description

@xiaowangfeng

it processed the error.log
[stdout of cmd "/data/home/scv7f2x/run/julia-1.6.6/bin/julia /data/home/scv7f2x/.conda/envs/dl/lib/python3.9/site-packages/deeph/preprocess/openmx_get_data.jl --input_dir /data/run01/scv7f2x/software-scv7f2x/DeepH-pack/example/work_dir/dataset/raw/0 --output_dir /data/run01/scv7f2x/software-scv7f2x/DeepH-pack/example/work_dir/dataset/processed/0 --save_overlap false"]:

[stderr of cmd "/data/home/scv7f2x/run/julia-1.6.6/bin/julia /data/home/scv7f2x/.conda/envs/dl/lib/python3.9/site-packages/deeph/preprocess/openmx_get_data.jl --input_dir /data/run01/scv7f2x/software-scv7f2x/DeepH-pack/example/work_dir/dataset/raw/0 --output_dir /data/run01/scv7f2x/software-scv7f2x/DeepH-pack/example/work_dir/dataset/processed/0 --save_overlap false"]:

ERROR: LoadError: AssertionError: DeepH-pack only supports OpenMX v3.9. Please check your OpenMX version
Stacktrace:
[1] parse_openmx(filepath::String; return_DM::Bool)
@ Main ~/.conda/envs/dl/lib/python3.9/site-packages/deeph/preprocess/openmx_get_data.jl:160
[2] get_data(filepath_scfout::String, Rcut::Float64; if_DM::Bool)
@ Main ~/.conda/envs/dl/lib/python3.9/site-packages/deeph/preprocess/openmx_get_data.jl:321
[3] top-level scope
@ ~/.conda/envs/dl/lib/python3.9/site-packages/deeph/preprocess/openmx_get_data.jl:424
in expression starting at /data/home/scv7f2x/.conda/envs/dl/lib/python3.9/site-packages/deeph/preprocess/openmx_get_data.jl:424

i'm sure that i installed the openmx3.9 ,so i don't know to slove it

the raw file is included output openmx.cif openmx.out openmx.scfout openmx.std openmx.xyz openmx_in.dat poscar

how to solve it thanks

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