ddsolvation / ddX

Fast continuum solvation based on domain decomposition
https://ddsolvation.github.io/ddX/
GNU Lesser General Public License v3.0
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New high level API and general rework #149

Closed mnottoli closed 1 year ago

mnottoli commented 1 year ago

The old high level Fortran APIs were not properly done, and the C ones were missing. This pull request addresses these two problems and brings in some additional content to make future development easier.

This is a list of the content:

mnottoli commented 1 year ago

This is the last of the three pull requests. @mfherbst, I will send you further information.

All the tests (Python, Fortran, Psi4) are passing.

This builds up on #148. To close this, we can do the following. After #148 gets merged I would suggest creating a new local branch, cherry-picking all the relevant commit from this PR (from a444609 on) and then rebasing on the new main. After that, a git push --force can be used to overwrite the content of this PR, with the rebased PR. This avoids creating a new PR.

mnottoli commented 1 year ago

Rebase done, ready to be merged.