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Next Alpha Feature Tracker #5

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JacksonBurns opened this issue Oct 20, 2023 · 9 comments · May be fixed by #11
Open
1 task done

Next Alpha Feature Tracker #5

JacksonBurns opened this issue Oct 20, 2023 · 9 comments · May be fixed by #11

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@JacksonBurns
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JacksonBurns commented Oct 20, 2023 •
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  • expose ALL_FIELDS to the public API in the same way that DATA_FIELDS currently is
@JacksonBurns JacksonBurns pinned this issue Oct 20, 2023
JacksonBurns added a commit that referenced this issue Oct 24, 2023
@JacksonBurns
hoist ALL_FIELDS
241a6ab 
see #5
@JacksonBurns
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JacksonBurns commented Oct 24, 2023 •
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  • add return types to the info table

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JacksonBurns commented Oct 24, 2023 •
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  • remove unused e0 regex

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JacksonBurns commented Apr 4, 2024 •
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  • parsing of Hirshfeld partial charges
  • NPA partial charges
  • NMR shielding constants (istotropic line)
  • HOMO-LUMO gap, up to some number
  • multipole moments, up to quadrupole (?)

@oscarwumit
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  • electric dipole moment
  • polarizibility

@hwpang
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hwpang commented Jun 12, 2024

I think we want to parse out the QM descriptors we calculated at /home/gridsan/hwpang/qmdata_shared/qm_des_hwpang_shihcheng_oscar/output/QM_des_calc as well

@JacksonBurns JacksonBurns linked a pull request Jun 27, 2024 that will close this issue
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QuantumPioneer Initial Release (v1.0.0) QuantumPioneer/FastLogfileParser
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@JacksonBurns @oscarwumit @hwpang