Added proof of concept code for single point energy calculations using pyscf! A single endpoint (at /energy) has been exposed which takes a payload with keys for functional, basis_set, charge, spin_multiplicity, and molecule. The molecule payload includes a nested structure with an atoms key that contains a list of Atom structures with keys for symbol and position. This provides the minimal set of information for which to perform single point energy calculations.
The docker image was built using a line from the build script:
docker run -p 127.0.0.1:5000:5000 -it emeraldsci/cloudcompchem:test
The specific address my need to be tweaked to run on another machine. Once the server is running, then I used the requests package to call a simple post request to the endpoint and got a successful response! See below:
yiwenwang47
commented
6 months ago
Added proof of concept code for single point energy calculations using pyscf! A single endpoint (at
/energy) has been exposed which takes a payload with keys forfunctional,basis_set,charge,spin_multiplicity, andmolecule. Themoleculepayload includes a nested structure with anatomskey that contains a list ofAtomstructures with keys forsymbolandposition. This provides the minimal set of information for which to perform single point energy calculations.The docker image was built using a line from the build script:
And run from the command line using:
The specific address my need to be tweaked to run on another machine. Once the server is running, then I used the
requestspackage to call a simplepostrequest to the endpoint and got a successful response! See below: