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I'm wondering if it's possible to store gradients and hessians in a qcschema. The docs do [mention this](https://molssi-qc-schema.readthedocs.io/en/latest/spec_components.html?highlight=gradient#retu…
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I have recently observed that a restart from a checkpoint appears to zero-out the amplitudes accumulated in the radiation simulations (or the restore is incorrect for the plug-in).
Specifically:
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This ticket is a placeholder for potential future work on cilia-related terms, if we ever get the chance/funding/collaborations to do so:
- [ ] We may want to look at other children of ‘cilium orga…
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Hello,
I am experiencing a reproducible core dump on the latest mpi-enabled conda pymeep package:
The issue is that the adjoint simulation immediately crashes when the "run" method is called on it. …
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as in, it seems everything needs ASR. we can separately implement ASR on every interaction, or possibly a better solution is to apply ASR to the total hamiltonian, and have only one input keyword to t…
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Hello - I have a scenario where I'd like to calculate orbitals and energy in a large system (let's say several molecules), then delete some molecules (both the nuclei and oribtals) and recalculate the…
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This may be related to https://github.com/PCMSolver/pcmsolver/issues/206, but it also might not be. If it's related, hopefully this can provide some clues to solving that issue.
I noticed that with…
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Post questions here for this week's exemplary readings:
1. Martin, John L. 2023. [“The Ethico-Political Universe of ChatGPT.”](https://ieeexplore.ieee.org/document/10184066) in Journal of Social Co…
lkcao updated
8 months ago
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We observe that one SNAP (all 6 antpols) will persistently output the negative of the rest of the array when noise seeds are set to same. Which SNAP it is appears to change (it was heraNode10Snap2 whe…
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Are we doing the right thing by promoting keywords across levels and into averaging?
Questions are based on recent processing of the `process.analytic-gaussian` data. Tracking is looking at 2022020…