Solvation effects via DDX

adc-connect / adcc

adcc: Seamlessly connect your program to ADC

https://adc-connect.org

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Solvation effects via DDX #160

Closed mfherbst closed 1 year ago

mfherbst commented 1 year ago

So far just a crude copy n' paste implementation. Let's see what psi4 settles on after review and then do this properly.

[x] Wait for https://github.com/psi4/psi4/pull/2767 to get merged
[x] Wait for https://github.com/psi4/psi4/pull/2967
[x] Refactor
[x] Fix convergence issues with state-specific solvation via DDX (probably due to initial guess handling in Psi4)
[x] Add tests

maxscheurer commented 1 year ago

I think I'll give #137 another shot, so we have these features covered. I think I know how to get around the conda-install problems of the past, but we'll see 🤞

mfherbst commented 1 year ago

That would be awesome @maxscheurer! Much appreciated :+1:.

mfherbst commented 1 year ago

@maxscheurer Should be ready to go now. Tests pass on my machine, but let's see what the CI says.