This repository has been archived by the owner on Aug 22, 2023. It is now read-only.
-
Notifications
You must be signed in to change notification settings - Fork 0
Missing data after upload via SDK #72
Labels
Comments
For example, I upload a material like this: material = cript.Material(project=proj, name=uid)
bigsmiles = cript.Identifier(key="bigsmiles", value=get_big_smiles(ana["smiles-string"]))
material.add_identifier(bigsmiles)
Mn, Mw = get_molweights(uid)
material.add_property(cript.Property(key="mw_n", value=Mn, unit='g/mol'))
material.add_property(cript.Property(key="mw_w", value=Mw, unit='g/mol'))
forcefield = cript.ComputationalForcefield(
key = "opls_aa",
building_block = "atom",
source = "Custom determination via LigParGen",
data = forcefield_data
)
material.computation_forcefield = forcefield
material.save(100000,update_existing=True) But, when I upload this and get the JSON from CRIPT. There is no forcefield in the JSON. {
"url": "https://criptapp.org/api/material/45b96f34-cce5-458d-bf63-d843a24c7181/",
"uid": "45b96f34-cce5-458d-bf63-d843a24c7181",
"group": "https://criptapp.org/api/group/d7093f81-15ae-4c84-aace-caa3933b3fa3/",
"project": "https://criptapp.org/api/project/dff795a3-8075-4731-96c1-fb56b0b198aa/",
"name": "G-234TFS/",
"identifiers": [
{
"key": "bigsmiles",
"value": "{[] (C[$])C([$])(C)C(OCC(O)CSC1=CC=C(F)C(F)=C1F)=O []}"
}
],
"components": [],
"keywords": [],
"notes": null,
"properties": [
{
"key": "mw_n",
"value": 0.9201768998720014,
"unit": "kilogram / mole",
"uncertainty": null,
"uncertainty_type": null,
"type": null,
"method": null,
"components": [],
"components_relative": [],
"structure": null,
"sample_preparation": null,
"set_id": null,
"conditions": [],
"data": null,
"computations": [],
"citations": [],
"notes": null
},
{
"key": "mw_w",
"value": 0.9201768998720008,
"unit": "kilogram / mole",
"uncertainty": null,
"uncertainty_type": null,
"type": null,
"method": null,
"components": [],
"components_relative": [],
"structure": null,
"sample_preparation": null,
"set_id": null,
"conditions": [],
"data": null,
"computations": [],
"citations": [],
"notes": null
},
{
"key": "temp_glass",
"value": 361.637396328328,
"unit": "kelvin",
"uncertainty": 3.8927313404888366,
"uncertainty_type": "stderr",
"type": "value",
"method": null,
"components": [],
"components_relative": [],
"structure": null,
"sample_preparation": null,
"set_id": null,
"conditions": [
{
"key": "pressure",
"value": 100000.0,
"unit": "kilogram / meter / second ** 2",
"uncertainty": null,
"uncertainty_type": null,
"material": null,
"descriptor": null,
"data": null
}
],
"data": "https://criptapp.org/api/data/cc5ef655-9f90-4265-9bea-2ddda4efcd8a/",
"computations": [],
"citations": [],
"notes": null
}
],
"process": null,
"computational_forcefield": null,
"public": false,
"created_at": "2022-12-05T18:33:11.706644Z",
"updated_at": "2022-12-05T18:33:11.706671Z"
} |
Also, the tg_prop = cript.Property("temp_glass",
value = tg_val,
unit = tg_unit,
type = "value",
uncertainty = tg_err,
uncertainty_type = "stderr",
conditions = quench_conditions,
data = quench_data,
computations = [quench, quench_up],
) You can see, that the is recorded here, but the computations are not. |
These are just examples, I am missing fields in all kinds of nodes. |
Sign up for free
to subscribe to this conversation on GitHub.
Already have an account?
Sign in.
I am generating and uploading data to CRIPT, but it appears that many data fields are ignored or not uploaded.
There is no error or warning thrown, which makes these very easy to miss.
I also don't know what I am doing wrong here.
The text was updated successfully, but these errors were encountered: