ProjwfcParser: fixed a bug when parsing pdos files #165
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@zhubonan thanks for the fix. As you noticed, there is an incompatibility with the current |
Current implementation relying on the order of pdos files to be consistent with that of projections in out_file. However, the the `<prefix>.pdos_atom#xxx` file were not sorted correctly. Natural sorting should be used to get the correct order of files.
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@sphuber No problem I have rebased into the |
| remote_folders = self.get_outputs(node_type=RemoteData) | ||
| # Maintain compatibility with aiida_core 0.12.0 and older versions | ||
| try: | ||
| remote_folders = self.get_outputs(type=RemoteData) |
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Please remove this try/catch. This version will only support 0.12.* and older anyway. In the v3* series we will make sure to update the signature for aiida-core v1.0.0 and higher.
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Sorry, I get confused when this change of method signature was made - it was there since 0.11.2. The try was for maintain compatibility with versions older than that and not related to v1.0.0 and higher.
Here is the commit that made the change aiidateam/aiida-core@991596e.
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I have remove this commit.
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@zhubonan thanks a lot for your contribution |
Fixes #166
Current implementation relying on the order of pdos files to be consistent with that of projections in
<prefix>.out. However, names of<prefix>.pdos_atom#xxxfiles with array of pdos were not sorted correctly, giving wrongly associated PDOS arrays. Natural sorting is now used to get the correct order of files.Also, I removed one line of unnecessary if compare.