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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 preprocessing in TBB #34

Closed wangchengDon closed 1 year ago

wangchengDon commented 1 year ago

Dear developer, I encountered the following error while executing the second preprocessing. Found 20 directories to preprocess Preprocessing No. 1/20... /Bin/sh:/public/apps/julia-1.54/bin/jula: Traceback (most recent call last): File "/public/apps/miniconda3/bin/deeph-preprocess", line 8, in sys.exit(main()) File "/public/apps/miniconda3/lib/python3.9/site-packages/deeph/scripts/preprocess.py", line 64, in main assert capture_ output.returncode == 0 AssertionError my proprcess.ini is as follows [basic] raw_dir = /public/wcd/twisted/example/work_dir/dataset/raw processed_dir = /public/wcd/twisted/example/work_dir/dataset/processed target = hamiltonian interface = openmx multiprocessing = 48 local_coordinate = Ture get_S = False

[interpreter] python_interpreter = /public/apps/miniconda3/bin/python3 julia_interpreter = /public/apps/julia-1.5.4/bin/juila [graph] radius = 9.0 create_fromDFT = True After trying to read the source code, I couldn't figure out why capture Output.returncode is not 0.Could you help me with this problem? Thank you for your response.

mzjb commented 1 year ago

Hi,

To address the problem, I would suggest upgrading DeepH-pack to the latest version and retrying deeph-preprocess.

In your error trace, the code on line 64 of the deeph/scripts/preprocess.py is different from the code from the latest version in the GitHub repository. As a result, I am not even sure where your error occurred.

wangchengDon commented 1 year ago

Thank you very much for your help and response. After upgrading deeph, the problem has been resolved!