improve linemin restarts - load configs and skip warmup #367
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lkwagner
reviewed
Dec 10, 2022
| with h5py.File(hdf_file, "r") as hdf: | ||
| if "wf" in hdf.keys(): | ||
| grp = hdf["wf"] | ||
| for k in grp.keys(): | ||
| wf.parameters[k] = gpu.cp.asarray(grp[k]) | ||
| if "iteration" in hdf.keys(): | ||
| iteration_offset = np.max(hdf["iteration"][...]) + 1 | ||
| coords.load_hdf(hdf) |
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What happens here if the number of configurations changes? It looks like it will just silently change:
"""Note that the number of configurations will change to reflect the number in the hdf file."""
# The ... seems to be necessary to avoid changing the dtype and screwing up
# pyscf's calls.
self.configs[...] = np.array(hdf["configs"])
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From will: self.configs[...] = hdf["configs"][()] should error out if the shape of the array is different, because of the …
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