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Add support for electron-phonon calculations #828
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Blocked by #824 for now (that needed to be fixed in order to test these new features). Once that is merged I'll add some tests if we agree on the implementation. |
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Make several changes in the plugins for `ph.x`, `q2r.x` and `matdyn.x` to provide support for electron-phonon calculations: * Adapt the `prepare_for_submission` scripts to allow remote copying of the `elph_dir` for both plugins in case `la2F` is set to true. * Add support to the `MatDynCalculation` plugin for setting `dos` to true, and in this case converting the `kpoints` input to the `nkX` tags instead of providing them as a list. * For `matdyn.x` calculations where `dos` is true, parse the phonon DOS instead of the phonon bands, and provide this as an output. * For the `MatdynCalculation` plugin, providing the `parent_folder` input currently only makes sense for electron-phonon calculations, so a validator is added to check this. The remote copy/symlink list is also overriden by the `elph_dir` to avoid adding it to the default `out` directory of the `NamelistsCalculation`, which is typically no longer required for the `matdyn.x` step.
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@@ -55,11 +62,20 @@ def _validate_inputs(value, _): | |||
if 'parameters' in value: | |||
parameters = value['parameters'].get_dict() | |||
else: | |||
parameters = {} | |||
parameters = {'INPUT': {}} |
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Note that if the parameters
contains an empty dict, this will now fail. Rather initialize empty dict and ensure the INPUT
sub dict is there in both bases
parameters = {'INPUT': {}} | |
parameters = {} | |
parameters.setdefault('INPUT', {}) |
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That said, if the user provides an empty Dict
node for parameters
, they might as well have not provided the input (cleaner provenance). So perhaps we should validate that the INPUT
key is in the parameters
input instead?
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See f659d2c
Fixes #825
Make several changes in the plugins for
ph.x
,q2r.x
andmatdyn.x
to providesupport for electron-phonon calculations:
prepare_for_submission
scripts to allow remote copying ofthe
elph_dir
for both plugins in casela2F
is set to true.MatDynCalculation
plugin for settingdos
totrue, and in this case converting the
kpoints
input to thenkX
tags instead of providing them as a list.
matdyn.x
calculations wheredos
is true, parse the phonon DOSinstead of the phonon bands, and provide this as an output.
MatdynCalculation
plugin, providing theparent_folder
inputcurrently only makes sense for electron-phonon calculations, so a
validator is added to check this. The remote copy/symlink list is also
overriden by the
elph_dir
to avoid adding it to the defaultout
directory of the
NamelistsCalculation
, which is typically no longerrequired for the
matdyn.x
step.