Describe the bug
Returns no information on GeomeTRIC calculations when they fail
To Reproduce
Steps to reproduce the behavior. Please provide all necessary data and a runable python script that reproduces your error:
Create a GeomeTRIC job that will not converge in the number of max iterations allowed to it (do this by setting maxiter to be small)
Run chemcloud.compute on this
Save the resulting program output
Expected behavior
You will get a traceback that says GeomeTRIC did not converge. You will not get any logs from GeomeTRIC. You don't get any stdout from the program. That is all empty.
Example
See attached input json for an example to reproduce this issue.
geometric-reports-nothing-in.json
Describe the bug
Returns no information on GeomeTRIC calculations when they fail
To Reproduce
Steps to reproduce the behavior. Please provide all necessary data and a runable python script that reproduces your error:
Create a GeomeTRIC job that will not converge in the number of max iterations allowed to it (do this by setting maxiter to be small)
Run chemcloud.compute on this
Save the resulting program output
Expected behavior
You will get a traceback that says GeomeTRIC did not converge. You will not get any logs from GeomeTRIC. You don't get any stdout from the program. That is all empty.
Example
See attached input json for an example to reproduce this issue.
geometric-reports-nothing-in.json