Comments (3)
There have been a lot of updates in regards to this. For the desired level of verbosity, try adjusting the logging levels in the constants module. For more information on logging levels, please refer to the documentation.
I'm going to add an option to write the Jacobian matrix to a file. Once this has been completed, I'll consider this issue closed.
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I think once the Jacobian read and write functionality is added, this issue can be closed.
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Commit cb36b4c has helped move this issue forward significantly. This enabled one to restart the gradient optimization from the parameter central differentiation file.
I think all that is needed now is the option to print or write the Jacobian.
This probably will necessitate that gradient be runnable from the command line with argument handling.
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Related Issues (20)
- Problem with Hessian options
- Grabbing Eigenvalues HOT 1
- Force Constant Calculation HOT 1
- Exit status 3 from MacroModel HOT 5
- Input for compare.py and loop.py HOT 4
- Setup esp HOT 1
- Strange error reading Gaussian frequencies HOT 7
- Multiple Processing HOT 5
- Informative ValueError HOT 6
- Simplex HOT 25
- Dangerous torsion-test HOT 4
- License checking HOT 4
- SVD HOT 12
- Hessian inversion HOT 18
- Mass weight Gaussian energy derivative datatypes HOT 3
- loop error HOT 2
- The loop is broken HOT 2
- New method to read Jaguar eigenvalues HOT 1
- true/false properties in .mae file not working HOT 4
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