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Why can't the data processing part of this code run?
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Currently we have version 4.0.1 without PSML support.
Latest version (4.1.5?) with PSML support available from:
https://gitlab.com/siesta-project/siesta/tree/psml-support
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I have tried using `only_summaries=True` on three separate capture files both in PyCharm and Jupyter. Each time, the ingest only yields a single packet as a result. However, omitting the `only_summari…
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It's illegal to distribute "snx_install_linux30.sh" file in accordance to the Software Download Agreement.
Everyone must go to this [url](https://supportcenter.checkpoint.com/supportcenter/portal/u…
tuxPT updated
3 years ago
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Hi, would it be possible to generate files in .recpot format, native to CASTEP and ONETEP? OPIUM does recpot, but Rappe's group library has much smaller element coverage...
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At least for siesta, abinit, and Quantum ESPRESSO. Check [this comment](https://github.com/marvel-nccr/quantum-mobile/pull/185#issuecomment-829026550) and the other messages in the same thread, as wel…
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Ich hoffe du bist der Autor von https://play.google.com/store/apps/details?id=com.app.Zensuren&hl=en. In der Beschreibung im PlayStore sagst du:
> Sämtliche Daten werden in der Datei zensuren.db auf …
ghost updated
7 years ago
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The Z valence is now parsed only for UPF and VPS pseudo types. It would be nice to add it for other pseudo types.
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## Problem
This may be related to to issue #121 which was thought to be fixed.
Debian 12 Bookworm, amd64, `termshark 2.4.0`
### Current Behavior
I've recently been leaving `termshark` runni…
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As an alternative to using a pseudopotential+basis-set-spec pair, we could use pre-packaged .ion files as input to calculations.
This has some benefits for "production calculations" and also adds …