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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:
Clone repository to local machine
Modify environment variables in 'run_test.sh' to point to local locations
Set test_nn variable to 1 in 'test_case.py' file
Run the 'run_test.sh' script
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:
The text was updated successfully, but these errors were encountered:
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:
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:
The text was updated successfully, but these errors were encountered: