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I want to run two (or potentially more) Codes in the same CalcJob, because the first step runs relatively fast and its outputs are directly needed for the second step. While I don't have any problems getting it to run, there a few issues of varying severity, that make me feel like I'm doing something in the grey zone of AiiDA-legality. So my question is if I am doing indeed something I am not supposed to do, if there are some tips and tricks I can follow to make it work smoothly or if I just have to deal with a few inconveniences.
Since both commands are from the same package, they rquire the same modules. If I load the modules in the Codes' prepend text, AiiDA will repeat this line twice in the submit script, potentially resulting in issues. At the moment, I don't see an elegant solution for cases where I want to be able to use both Codes still in standalone mode or share my CalcJob with other people without giving explicit instructions of how to set up everything.
In the CalcJob there is already one port in the Input for the code, called code. If I want to use multiple codes, one of them will always have to be called just code, while the other ports can get more descriptive names.
I have to specify calcinfo.codes_run_mode = CodeRunMode.SERIAL or else I get NotImplementedError: Unrecognized code run mode, despite the docstring of CalcInfo describing CodeRunMode.SERIAL as the default codes_run_mode.
Obviously, none of these issues are deal breakers and are easy to avoid/workaround, but I wonder if there isn't a more elegant solution to this.
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Hi,
I want to run two (or potentially more) Codes in the same CalcJob, because the first step runs relatively fast and its outputs are directly needed for the second step. While I don't have any problems getting it to run, there a few issues of varying severity, that make me feel like I'm doing something in the grey zone of AiiDA-legality. So my question is if I am doing indeed something I am not supposed to do, if there are some tips and tricks I can follow to make it work smoothly or if I just have to deal with a few inconveniences.
code
, while the other ports can get more descriptive names.calcinfo.codes_run_mode = CodeRunMode.SERIAL
or else I getNotImplementedError: Unrecognized code run mode
, despite the docstring ofCalcInfo
describingCodeRunMode.SERIAL
as the defaultcodes_run_mode
.Obviously, none of these issues are deal breakers and are easy to avoid/workaround, but I wonder if there isn't a more elegant solution to this.
Thank you already in advance for any advice.
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