Comments (2)
I agree because the infrastructure to work with HDF5 is already available. We can take advantage of the HDF5 internal structure to store the arrays using in an structure way like:
path_to_prop = '<project_name>/<job_name>/<property>'
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The basic configuration is now noodles. It should be possible to extend this to include a project name in the hdf5 path. The name of the job will be a bit trickier. Also there's a potential performance issue, since we're computing hashes of potentially large data, and then search the entire file for matches to this hash. One workaround for this last issue is to keep a separate database of the arrays that were serialised. I have some more ideas, but for now this issue is closed I think.
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Related Issues (20)
- Add doctests HOT 1
- Replace Noodles with Dusk HOT 1
- fixed CP2K_RESULT creation
- Rename qmflows-namd to nano-qmflows
- Replace `init()` with `InitRestart`? HOT 2
- Add src to the setup.cfg testpaths
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- Run tests in MaCOS and deactivate travis HOT 4
- setup of calling packages HOT 2
- Improve CP2K parser error HOT 1
- Read alpha and beta orbitals from cp2k unrestricted calculations
- CP2K unordered molecular orbital coefficients
- Make mention of package-specific environment variables somewhere
- Add tests for python 3.9
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- Fix the `test_cp2k_singlepoint_mock` test HOT 1
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