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Implement parallelization options as explicit inputs.
If any parallelization option is already specified in the `settings['CMDLINE']`, a `DeprecationWarning` is issued. However, the value from `settings['CMDLINE']` still takes precedence. This allows us to implement the defaults at the level of the input port, without having to care about it later on. The `BasePwCpInputGenerator` is given three class attributes: - `_PARALLELIZATION_FLAGS` is a mapping `{flag_name: (default, help)}` of all possible flags. - `_ENABLED_PARALLELIZATION_FLAGS` is a tuple of flag names that are implemented in a particular code. - `_PARALLELIZATION_FLAG_ALIASES` is used to detect all possible variations on a flag name. These are taken from the QE source. When checking for existing parallelization flags in the manually passed cmdline parameters, these are normalized by splitting on whitespace. QE ignores flags that are capitalized differently, so we do not have to normalize capitalization here. TODO: - Documentation - Set `_ENABLED_PARALLELIZATION_FLAGS` for codes other than pw.x. - `pw.x` accepts the `-nimage` flag - but I'm not sure if it makes any sense.
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Dominik Gresch
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Oct 13, 2020
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