failure when i run the process

[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

[mzjb]

How did you confirm that you were using openmx v3.9?

You can use the command head /data/run01/scv7f2x/software-scv7f2x/DeepH-pack/example/work_dir/dataset/raw/0/openmx.out to check the version.

[xiaowangfeng]

it can be see that i use the openmx v3.9

/data/run01/scv7f2x/software-scv7f2x/DeepH-pack/example/work_dir/dataset/raw/0/openmx.out

---

---

This calculation was performed by OpenMX Ver. 3.9
using 64 MPI processes and 1 OpenMP threads.

Thu Mar 28 14:45:26 2024

---

---

System.Name openmx
DATA.PATH /data/home/scv7f2x/run/software-scv7f2x/openmx3.9/DFT_DATA19
HS.fileout on

Species.Number 1
<Definition.of.Atomic.Species
Bi Bi8.0-s3p2d2 Bi_PBE19
Definition.of.Atomic.Species>
Atoms.Number 36
Atoms.SpeciesAndCoordinates.Unit FRAC
.....

[xiaowangfeng]

it also can be see

[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/167 --output_dir /data/run01/scv7f2x/software-scv7f2x/DeepH-pack/example/work_dir/dataset/processed/167 --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/167 --output_dir /data/run01/scv7f2x/software-scv7f2x/DeepH-pack/example/work_dir/dataset/processed/167 --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

[mzjb]

You can upload the files openmx.out, openmx.scfout, openmx.std, and openmx_in.dat here, and we'll take a look at what's going on.

[xiaowangfeng]

thanks ,because the format of the file ,we have sent the files to your mail "He Li" [email protected]