 John Cater
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e2d21540e8
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Internal change
PiperOrigin-RevId: 517935523
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2023-06-02 18:03:27 +01:00 |
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 James Spencer
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cb555c241b
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Update DM21 pinned requirements and bazel config for compiling functional to C++.
PiperOrigin-RevId: 505176617
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2023-01-31 17:17:39 +00:00 |
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James Spencer
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e1e065d63e
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Update bazel configuration and dependencies for DM21
Resolves https://github.com/deepmind/deepmind-research/issues/391
PiperOrigin-RevId: 483933786
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2023-01-31 17:16:31 +00:00 |
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James Spencer
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a748a7c817
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Set small_rho_cutoff in DM21 tests to match pyscf 2.0 behaviour.
PiperOrigin-RevId: 480303500
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2022-10-12 10:32:48 +00:00 |
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James Spencer
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a8dab395c8
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Lift restriction on h5py now pyscf 2 is widely available.
PiperOrigin-RevId: 480303233
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2022-10-12 10:32:38 +00:00 |
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James Spencer
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affa162ac7
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Return exc, vxc as float64 arrays.
PiperOrigin-RevId: 480303057
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2022-10-12 10:32:27 +00:00 |
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James Spencer
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789bc38a2e
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Add unused omega argument to NeuralNumint.eval_xc to match pyscf interface
PiperOrigin-RevId: 480302784
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2022-10-12 10:32:17 +00:00 |
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James Spencer
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a97d8b1807
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Remove conda install instructions for DM21
PiperOrigin-RevId: 447710907
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2022-05-26 17:45:01 +01:00 |
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James Spencer
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bc869b25d2
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Enable the checkpoint path containing the DM21 weights to be manually specified.
PiperOrigin-RevId: 424835062
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2022-02-16 16:10:14 +00:00 |
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 Alexander Gaunt
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fba48d1e44
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Add methane example to the README to demonstrate typical benchmarking settings
PiperOrigin-RevId: 415617674
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2021-12-10 23:16:57 +00:00 |
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James Spencer
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dd5cc9cbf7
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Fix typo.
PiperOrigin-RevId: 415615189
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2021-12-10 23:16:05 +00:00 |
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James Spencer
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72c72d530f
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Added density_functional_approximation_dm21 to deepmind-research repo
PiperOrigin-RevId: 415267993
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2021-12-09 17:41:31 +00:00 |
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