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Dear All,
I'm trying to use RDKit to do some feature engineering for some molecular machine learning model. I found Atom.getNumRadcialElectrons() is used as default atom feature in some packages bu…
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Because I've got an export limit on my solar, I have my consumption offset so that my car is maximising the 'free' energy that would be export limited. This is great in summer and while it's sunny as …
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Hi Zhi-Hao,
Thank you for your powerful package. Recently, I performed some tests on metallic systems using libdmet. The log file warns that "WARNING degenerate HOMO-LUMO, assign fractional occupatio…
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### Background
Realistic electrochemical reactions often occur under a constant applied potential. It is therefore crucial to achieve a constant potential condition for DFT-based electrochemcial surf…
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For electrons and photons, egamma group provided these pages at the time of the Run1 data release
- https://twiki.cern.ch/twiki/bin/view/CMSPublic/EgammaPublicData
- https://cms-physics.web.cern.ch/…
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`clusterf-ipvs` should support configuring the in-kernel IPVS sync daemon for supporting failover between IPVS routers, as done with keepalived `lvs_sync_daemon_interface`.
This needs support for the…
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@caredg
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"CPT says that reversing time, mirroring space and flipping the charges in a process doesn't change the probability of said process. If an atom absorbs a slow photon and an electron is kicked out by i…
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### Environment: (where does this bug occur, have you tried other environments)
- Which branch (often `main` for latest released): Main
- Which version (or `HEAD` for the most recent on git): N/A
…