Nexus: fix convert4qmc hdf5 issue #4243
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prckent
reviewed
Sep 19, 2022
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Done. |
ye-luo
reviewed
Sep 19, 2022
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Where does .orbs.h5 get used? Is it possible to propagate the name of the h5 file where it is needed, rather than make symbolic link? |
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It looks like there are cases in convert4qmc that can still produce an |
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Yes, it would try and fail to make a symlink in those cases but proceed fine anyway. I can put in a file existence check before proceeding with the attempted symlink creation. |
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More safety checks added. Now the symlink will only be made if an h5 file has been provided and one has not been created by convert4qmc. |
anbenali
approved these changes
Sep 20, 2022
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Test this please |
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Proposed changes
Fix an issue with expected filenames.
convert4qmcno longer produces an hdf5 file when given one from PySCF. This leads to incorrect paths being provided to QMCPACK for the orbitals. Fix this by inserting a symlink in place of the file convert4qmc used to generate.What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
Laptop
Checklist