Next Alpha Feature Tracker

[JacksonBurns]

• expose ALL_FIELDS to the public API in the same way that DATA_FIELDS currently is

[JacksonBurns]

• add return types to the info table

[JacksonBurns]

• remove unused e0 regex

[JacksonBurns]

Bug fix attached file std_xyz and other fields:
output.log

[JacksonBurns]

Lots of copy pasting - try and rewrite the core logic of "open this file, apply this preprocessing, then this search, then this postprocessing" into an abstract function

[JacksonBurns]

Add a usage demo for orca (and its corresponding types)

[JacksonBurns]

Add parsing of mulliken charges from Gaussian

[JacksonBurns]

• 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]

• electric dipole moment
• polarizibility

[hwpang]

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