Add diagonalization errors handler to ph base workchain #757
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bastonero
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Dec 20, 2021
) The `PwBaseWorkChain` now has a handler for `ERROR_COMPUTING_CHOLESKY`, an exit code that was added to `PhCalculation` which is returned if the calculation failed due to problems with cholesky factorization. The handler will switch to `cg` diagonalization and restart the calculation. If the diagonalization already was `cg` it will abort. The `PhParser` was also fixed to return `ERROR_OUTPUT_STDOUT_INCOMPLETE` in case the stdout was incomplete and no other more specific errors were detected.
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This is the quick workaround before PR #756, the base stdout parsing by @mbercx get finished and merged.
This PR fixes two issues of Ph calculation: a) when the calculation failed without 'Job Done' in the output file, the error was not caught and the calculation will be finished with exit status 0. b) add a handler to 'problems computing cholesky' failed calculation.