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QEF / qeschemas

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Issue with non-integer partial timings #1

Open giovannipizzi opened 4 years ago

giovannipizzi commented 4 years ago

I have a QE 6.6 calculation where the schema issues this warning:

 | failed validating 0 with <function positive_int_validator at 0x7fba9e098950>:
 | 
 | Reason: value must be positive.
 | 
 | Instance:
 | 
 |   <partial calls="0" label="electrons">
 |     <cpu>1.390724593400000e4</cpu>
 |     <wall>1.395315800213814e4</wall>
 |   </partial>
 | 
 | Path: /{http://www.quantum-espresso.org/ns/qes/qes-1.0}espresso/timing_info/partial

Indeed, the partial times are not integers, see e.g. the corresponding text output:

     electrons    :  13907.25s CPU  13953.16s WALL (       1 calls)
giovannipizzi commented 4 years ago

By the way, shouldn't the calls="0" be 1 instead, according to the text output?

pietrodelugas commented 4 years ago

you are right that's why we are getting the issue. Probably the counter is wrong by one.

pietrodelugas commented 4 years ago

Giovanni could you send me the xml file ? I am not able to reproduce the 0 calls in my test cases

giovannipizzi commented 4 years ago

Sorry @pietrodelugas I had missed some notifications

here are ins and outs aiida.in.txt aiida.out.txt data-file-schema.xml.txt