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Error running run_test.sh script: FileNotFoundError for NN-egn.log #2

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Elizabeth-327 opened this issue Mar 25, 2024 · 0 comments
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@Elizabeth-327
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Description: When attempting to run the 'run_test.sh' script on my local machine, I encountered a 'FileNotFoundError' related to the absence of the 'NN-egn.log' file. This error occurred during the execution of the 'test_nn.py' program.
I also ran into similar errors when I set test_grid_search and test_aimd to 1 in the test_case.py file.

Steps to Reproduce:

  1. Clone repository to local machine
  2. Modify environment variables in 'run_test.sh' to point to local locations
  3. Set test_nn variable to 1 in 'test_case.py' file
  4. Run the 'run_test.sh' script
  5. Observe the error message indicating the FileNotFound Error for NN-egn.log

Expected Behavior: I expected the 'test_nn.py' program to create the 'NN-egn.log' file during its execution as part of the testing process.

Actual Behavior: The 'FileNotFoundError' occurs because the 'NN-egn.log' file is not being created as expected during the execution of 'test_nn.py'.

Environment:
macOS Catalina, Python 3.9

Additional Information: I left the environment variables for ORCA, TINKER, and MKL unchanged in 'run_test.sh' because I couldn't find open-source locations to download these programs to my local machine. I'm not sure if this is related to the error I encountered.

Screenshot:
running_pyrai2md-hiam_testcase_output

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