[WIP] Batched converter #5231
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[WIP] Batched converter #5231
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tests need to be updated to match. unfortunately, if b3lyp is called like in most examples, DFT gives different values as the definition of B3LYP has changed in the past years and new QMC runs are needed. Help to create tests is required @prckent @Hyeondeok-Shin |
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Suggesting a fast route to get this merged:
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prckent
reviewed
May 28, 2025
| @@ -20,7 +20,24 @@ def savetoqmcpack(cell,mf,title="Default",kpts=[],kmesh=[],sp_twist=[],weight=1. | |||
| from pyscf.pbc import tools | |||
| from numpy import empty | |||
| import numpy | |||
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| # Try to import cupy, but set a flag if it's unavailable | |||
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Is this needed for compatibility with gpu2pyscf or can it be removed?
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Proposed changes
Describe what this PR changes and why. If it closes an issue, link to it here
This PR introduces 2 changes:
What type(s) of changes does this code introduce?
Delete the items that do not apply
New feature
Documentation or build script changes
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What systems has this change been tested on?
-Endymion (personal Server - AMD ROME 7503 - NVIDIA Geforce RTX 4070 Titanium Super)
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