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Provide information to deploy QCA server and rest interface #5

Closed mturilli closed 5 years ago

dgasmith commented 5 years ago

A small run using the fireworks server can be found in the following example. Once we have the REST interface implemented we will provide another series of scripts to stand up a test server.

mturilli commented 5 years ago

Add a link to the current QCA REST interface

dgasmith commented 5 years ago

Relinking the PR here: MolSSI/QCFractal#72

We will look into writing an example which can spin up the above for experimentation purposes once it is merged.

mturilli commented 5 years ago

RADICAL ready to follow the example in the coming week

vivek-bala commented 5 years ago

I installed using the openff.yaml file and followed the qcarchive documentation for its installation. I was able to start the mongodb and qcfractal servers successfully.

Step 2 in fireworks_dataset example fails with 

$ python build_database.py 
Traceback (most recent call last):
  File "build_database.py", line 8, in <module>
    water_dimer = portal.data.get_molecule("water_dimer_minima.psimol")
  File "/home/vivek/Research/tools/miniconda2/envs/qcarxiv/lib/python3.6/site-packages/qcfractal/interface/data/data_getters.py", line 64, in get_molecule
    raise OSError("File: {}/{} not found".format("molecules", name))
OSError: File: molecules/water_dimer_minima.psimol not found
dgasmith commented 5 years ago

Yea, we missed that in our MANIFEST. I can fix it soon.

Can you pip uninstall QCFractal; pip install -e . while in the QCFractal base folder?

vivek-bala commented 5 years ago

Great, that fixed it. I was able to run through all the steps of the example. Thanks

mturilli commented 5 years ago

Ongoing.

mturilli commented 5 years ago

To be deployed on two.radical-project.

mturilli commented 5 years ago

Deployed on two.radical-project