Support aiida 2.0 #118
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Support aiida 2.0 #118
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An error for plotting Wannier functions in cube format.
Some times wannier90 does not write `aiida.werr` but `aiida.node_*.werr`.
Check the wout file is complete, otherwise some times the parser finish successfully but actually the calculation is unfinished.
The `bands_kpoints` accepts a `KpointsData` containing an explicit list of kpoints and high-symmetry point labels. It will be converted to `explicit_kpath` and `explicit_kpath_labels` blocks in the wannier90 win input file.
Make sure they have the same number of digits for floats.
This allows returing more accurate exit code than a too general werr exists exit code.
Add an `validate_inputs_base` to allow for more granular control in workflows using `Wannier90Calculation`.
This can significantly save inodes. However, if one wants to restart wannier_plot from a RemoteData containing chk file, the restart might fail since UNK files might not exist. In such case, one can use inputs.settings.additional_remote_symlink_list to manually specify the symlinks for UNK files from pw2wannier90 RemoteData.
Need to call `super.on_terminated()`
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Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## develop #118 +/- ##
============================================
- Coverage 76.01% 56.94% -19.08%
============================================
Files 9 13 +4
Lines 834 1310 +476
============================================
+ Hits 634 746 +112
- Misses 200 564 +364
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fix #117