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• Density matrix endpoint

  No due date

  •0/1 issues closed
  0% complete1 open0 closed

• Client side SDK

  Add some syntactic sugar to the `cloudcompchem` package to allow people to access the API from standard python functions/classes. ```python class Energy: def __init__(molecule: Molecule): ... def calculate(self): # send http request to server using the energy class structure as input # OR def calculate_energy(molecule: Molecule) -> Energy: # send http request blah blah ```

  No due date

  •0/2 issues closed
  0% complete2 open0 closed

• Hessian endpoint

  Create an endpoint that calculates the vibrational hessian from a given molecular structure

  No due date

  •0/3 issues closed
  0% complete3 open0 closed

• Create async framework for longer calculations

  Since optimizations + frequency calcs can take a while, we want to create a framework for running calculations without blocking the server. Idea is to: - Receive request on endpoint 1 - Create database record of calculation - Initialize status to Running - Send off AWS Batch calculation - Return response with calculation ID that job started successfully - At the end of the Batch calculation set status to Done - If batch job fails, need to update the status to Error - Endpoint 2: user requests data from calculation - if status is done, return the results - if status is running, return just the running status - if error, return the error packet (including messages)

  No due date

  •1/1 issues closed
  100% complete0 open1 closed

• Vibrational frequency endpoint

  Add endpoint that calculates the vibrational frequency spectrum of a given molecule Do not check if the frequencies are valid Add a key in the request packet for keeping/discarding imaginary frequencies Return vibrational eigenmodes Add option to return hessian

  No due date

  •0/3 issues closed
  0% complete3 open0 closed

• Deploy Proof of Concept

  Deploy the web server to ECL cluster

  No due date

  •3/3 issues closed
  100% complete0 open3 closed