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mzjb / DeepH-pack

Deep neural networks for density functional theory Hamiltonian.
GNU Lesser General Public License v3.0
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error while preprocess in demo-abacus #54

Closed yixiuzju closed 1 year ago

yixiuzju commented 1 year ago

Hello PhD.Li, I am a beginner in DeepH. When I tried to replicate the “demo: train the DeepH model using the Abacus interface” on the Bohrium platform, I encountered an error when I run step2-preprocess, the command line display:

preprocess.sh: 1: deeph-preprocess: not found

My preprocess.ini is [basic] raw_dir = /data/demo_abacus/2_preprocess_dataset/3_dataset_graphene processed_dir = ./preprocessed_3_graphene target = hamiltonian interface = abacus

[interpreter] julia_interpreter = /home/lihe/apps/julia-1.5.4/bin/julia

[graph] radius = -1 create_from_DFT = True

Because I am a beginner, I strictly followed the steps of the deep computer tutorial in BiliBili, I want to ask how I can solve this problem. looking forward to your reply. best wishes.

mzjb commented 1 year ago

Hi,

It seems like an issue with the installation of DeepH in the Bohrium mirror. I haven't used Bohrium before, so I suggest reaching out to Bohrium's support team for assistance. Alternatively, you can refer to our documentation to install the DeepH environment yourself, or consider using other computing platforms compatible with DeepH, such as TEFS.

Best.

yixiuzju commented 1 year ago

Thank you very much for your reply. I have resolved the above issue and thank you again for your help.