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...

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:...

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

from pymatgen.io.cif import CifParser from pymatgen.plotting import BSPlotter import matplotlib.pyplot as plt # 读取 CIF 文件 parser = CifParser("mp-6127.cif") structure = parser.get_structures()[0] # 可选：如果你想调整晶体结构到原胞，可以使用 SpacegroupAnalyzer analyzer = SpacegroupAnalyzer(structure) structure =...

Sorry, I am a novice to materials chemistry. I downloaded some data through materials project and wanted to realize the visualization of.cif through pymatgen, but the code kept giving errors....

Once again, I'm sorry for my behavior

Sorry to bother you again, but I would like to know whether DeepH-2 and DeepH-zero code will be open source and when will it be open source. I'm very interested...