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Missing data after upload via SDK #72
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Dec 5, 2022
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. |
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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.
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