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PhParser: allow for pattern initialization #1034
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The ph.x should be parallelized by setting in the input parameters `start_irr` and `last_irr` to 0. This allows the program to exit smoothly and it further avoids to wait for the rewriting of the wavefunctions, which can be a rather long and intensive IO operation, not really suited for initialization runs. The parser is then adjusted to account for this option, as for some reason the line having `JOB DONE` is not printed in such cases. A simple specialized parser is also added to store the number of q-points and their values, which can be later on used to parallelize over q-points by specifying `last_q` and `start_q`.
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sphuber
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sphuber
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Thanks @bastonero . Just the one test is failing. If you fix that, I will merge
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@sphuber i just added the small .gitkeep file, and finally the PR is not anymore blocked by some older PR re docs or similar. |
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Thanks a lot @bastonero |
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The ph.x should be parallelized by setting in the input parameters
start_irr
andlast_irr
to 0. This allows the program to exit smoothly and it further avoids to wait for the rewriting of the wavefunctions, which can be a rather long and intensive IO operation, not really suited for initialization runs.The parser is then adjusted to account for this option, as for some reason the line having
JOB DONE
is not printed in such cases. A simple specialized parser is also added to store the number of q-points and their values, which can be later on used to parallelize over q-points by specifyinglast_q
andstart_q
.PS: this also avoids the creation of the
aiida.EXIT
file, which triggers the program to stop.Note: this is also the recommended way from the official webpage. To report the statements in case the link will be broken in the future: