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24 Open 12 Closed
24 Open 12 Closed
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Issues list

How to represent periodic systems in QCSchema?
#86 opened Jun 10, 2024 by aizvorski
2
How to store gradients and hessians?
#85 opened Jun 10, 2024 by aizvorski
1
C-compatible QCSchema implementation
#82 opened Jan 20, 2022 by awvwgk
7
Additional tensorial properties: pair with QCEl#241
#78 opened Sep 24, 2020 by bgpeyton
2
multipole storage
#70 opened Mar 3, 2020 by loriab
3
Keeping QCSchema in sync with QCElemental
#68 opened Jan 23, 2020 by mattwelborn
1
20
Charges (AKA populations) enhancement
#67 opened Dec 2, 2019 by mattwelborn
2
QCSchema with PBC?
#66 opened Sep 17, 2019 by awvwgk
22
ordering of lists in Molecule schema
#55 opened Oct 23, 2018 by loriab
10
molecule extensions for zmat and efp
#52 opened Oct 18, 2018 by loriab
Basis issue orderings
#45 opened Apr 23, 2018 by vivacebelles
5
Multi-method properties
#39 opened Mar 30, 2018 by dgasmith
8
Request wavefunction data returns
#38 opened Mar 30, 2018 by dgasmith
11
Chemical identity information for non-QM packages
#35 opened Jan 16, 2018 by davidlmobley
35
Multiple conformations in a single file?
#34 opened Jan 6, 2018 by leeping
16
QC-JSON working prototype -- Jmol
#32 opened Dec 15, 2017 by BobHanson
3
Units and conversion factors
#30 opened Dec 15, 2017 by BobHanson
1
Versioning Issues
#27 opened Dec 1, 2017 by dgasmith
CSI JSON-LD
#19 opened Oct 11, 2017 by bwang2453
Add item to "existing JSON efforts"
#18 opened Oct 11, 2017 by mkhorton
5
How to represent large arrays
#15 opened Aug 18, 2017 by tovrstra
17
Detailed molecular basis set specification (output of a calculation, not input)
#12 opened Aug 18, 2017 by tovrstra
38
Geometry unit conversion factor
#8 opened Aug 1, 2017 by loriab
10
Reserved Fields
#7 opened Aug 1, 2017 by loriab
10
ProTip! Adding no:label will show everything without a label.