Back from winter break issue thread

[petosa]

Hello,

I made a commit fulfilling most of the TODO, bc5c3ca815e18cc520ae84463faa49ff6a707589 . I still need to write the get_data_frame function.

Outstanding issues are as follows:

• Is the value field in pages supposed to map to an array like it is now, or just a float?
• Implementation specifics of get_data_frame function (which methods must be calculated)

[petosa]

Some issues/questions with the latest contribution:

• Was ghost in molecule renamed to real?
• There is a misspelled moleucle_hash in each page
• Should we only use a value on a page if success = true?

[loriab]

• Yes, went with real after discussion in #5
• Whoops, will need to regenerate
• I'd say success=True is necessary condition. In other contexts, I find a failoninc option handy to decide when to return summary value for incomplete data. But success=False is a far more fundamental failing

[petosa]

Another thing I think may be an issue, the pages folder contains an extra file called timer.dat. Is this supposed to be there?

[loriab]

timer.dat is an artifact of Psi4 calculations. I'm sure it just got git added by mistake. You can delete or ignore it, whichever convenient.

[petosa]

Another thing: The for all page jsons, the molecule field seems to contain new line escape codes. For example,

"molecule":"\n  0  1\n      C        1.74073379        -0.17985247         0.00000000\n      H        2.84248921        -0.29368574         0.00000000\n      O        1.04839226        -1.20544675         0.00000000\n      O        1.40587723         1.08303481         0.00000000\n      H        0.38948927         1.16733829         0.00000000\n      C       -1.74073379         0.17985247         0.00000000\n      H       -2.84248921         0.29368574         0.00000000\n      O       -1.04839226         1.20544675         0.00000000\n      O       -1.40587723        -1.08303481         0.00000000\n      H       -0.38948927        -1.16733829         0.00000000\n",

The json needs to be properly structured, and I imagine this is a bug in the script that converts pickles to json.

EDIT: I've written the code and it should work once the aforementioned problem is fixed. The goals given to me by Daniel should all have been met. See f5ba70ba2d128c9e29fdaa3c2f10bb5e5a92add1. I will come by the lab on Thursday to check in.