Support dipole moments in ORCA (taken over !3020)
This MR is taken over from !3020 (closed) (made by @jfojt; thank you so much for the nice addition!) to add a dipole-moment parser for the ORCA output.
There are several remaining issues to be fixed in !3020 (closed), which are addressed in the present MR:
- There are 3 merge commits (9f47df72, d1e998c6, 3eb28afa) including inherited changes on several hundreds of files. These may be better not to be included in the master-branch history, and for that we probably need
git rebase
. - As commented by @askhl (here), it should nowadays be avoided to add a big file to
testdata
, and it is instead now recommended to use a short string snippet to test a new functionality. To not inherit the big file in the commits in !3020 (closed), here it is also required to dogit rebase
.
In the beginning I wanted to simply update !3020 (closed) (following the guidance of Gitlab) via the forked repository jfojt/ase:fix-orca
, but I found that probably I cannot update it when I did a full rebase. I therefore needed to open this as this new MR.
@askhl @AndrewRosen I would be very happy if you kindly review if this MR makes sense.
Closes !3020 (closed) (I will do by hand if the present MR is accepted.)
Checklist
-
I am familiar with ASE's contribution guidelines. -
Doc strings in code changed in this MR are up to date. -
Unit tests have been added for new or changed code. -
Issue is resolved via "closes #XXXX" if applicable.