ProjwfcParser: refactor code and temp retrieve PDOS files
#749
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Fixes two issues when using the `PdosWorkChain`: 1. Remove the validation of the `parent_folder` input for `nscf` `PwCalculation`s. This made it impossible to use the `PdosWorkChain` with an initial `scf` run, since the `parent_folder` is only created inside the logic of the work chain, and hence cannot be provided as an input upon submission. 2. In the `PdosWorkChain.get_builder_from_protocol()` method, override the `occupations` setting to make sure it is set to `tetrahedra`. Although this setting is also passed to the overrides from the `yaml` file that defines the protocol, if the user sets `ElectronicType.INSULATOR`, the occupations is set to `fixed` in the `PwBaseWorkChain.get_builder_from_protocol()` method.
The current `ProjwfcParser` uses several in and output nodes from the parent calculation. This increased the complexity of the tests for this parser, and made running `opengrid.x` in between the `pw.x` and `projwfc.x` run impossible without adding these in and output nodes to the calculation job of `opengrid.x`. Here we switch to parsing the XML instead of relying on the parent calculation. The `data-file-schema.xml` of the parent calculation is retrieved and parsed, providing the required information for the subsequent parsing of the `projwfc.x` output. All the parsing tests are updated to include the XML output file and remove the in/output links for the parent calculation. The `convert_qe_to_kpoints` function is added to convert the k-points data in the XML to a `KpointsData` node.
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Note: the Python 3.6 tests fail because More importantly, the tests succeed for 581bd57 and Python >= 3.7, without touching the tests. I've also run both the old parser and refactored one for the 4 different spin settings, and compared the content of the orbitals and PDOS arrays. So I'm quite confident that the parsing is unaltered. |
This was referenced Jan 28, 2022
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Massive refactoring of the
ProjwfcParserto make the code less entangledand more readable.
TODO: