Add the firework for calculating the electronic energy of a proton in different solvent environments[WIP]

hackingmaterials / atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

https://hackingmaterials.github.io/atomate

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Add the firework for calculating the electronic energy of a proton in different solvent environments[WIP] #758

Closed rdguha1995 closed 2 years ago

rdguha1995 commented 2 years ago

Summary

For this custom Firework the electronic energy of a proton in a specific solvent environment is approximated. Since a proton has 0 electrons, running a QChem job would yield an error. The energy can be approximated by:

Calculating the energy of a hydrogen atom with 0 charge
Calculating the energy of a system with a hydrogen atom (0 charge) and a proton separated at infinite distance
Subtracting the first energy from the second

This Firework combines these two calculations and adds a task doc to the DB with the separate calculation details and the effective energy after subtraction.

TODO (if any)

Should be reviewed by @samblau before merge
Needs a CI test run.

samblau commented 2 years ago

@Zhuoying, please trigger the tests here

Zhuoying commented 2 years ago

Thanks @samblau for the reminder. -Just trigger tests and it looks like passing the tests. Since it is related to QChem jobs, could you please review it when you are available? Please free feel to ping me if you need anything from my side. Thanks.

rdguha1995 commented 2 years ago

Hey @Zhuoying! It would be great if you can take some time to merge this. I have implemented all the changes suggested by @samblau

rdguha1995 commented 2 years ago

Hey @Zhuoying . Just circling back on this. Can you take some time out for merging this?

Thanks a lot!

Zhuoying commented 2 years ago

@rdguha1995 Thanks for the reminder. I am re-trigger the tests and will merge it after all tests pass.

rdguha1995 commented 2 years ago

Hey @Zhuoying , can you help me with the current errors? They are not in codes I have played with. What would be the best way to solve this?

Zhuoying commented 2 years ago

@rdguha1995 Yes, the error seems to be induced by the recent change in pymatgen.io.feff (https://github.com/materialsproject/pymatgen/blob/c1e47a78bcf5d4f23b11b83570adb861f47cb183/pymatgen/io/feff/sets.py#L357), not your part. I will merge your PR for now. And fix the error in another PR. Thanks!

janosh commented 2 years ago

CI fix submitted in #760.