ebcc wavefunctions #126
Merged
ebcc wavefunctions #126
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
… and moved ebcc solver to using this by default.
…al issues when rotating CCSD wavefunctions in general.
…ests with long runtimes are tagged veryslow.
cjcscott
force-pushed
the
ebcc_wavefunctions
branch
from
f871ba9
to
50d423a
Compare
Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## master #126 +/- ##
==========================================
+ Coverage 71.57% 71.78% +0.21%
==========================================
Files 145 147 +2
Lines 19357 19555 +198
Branches 3111 3163 +52
==========================================
+ Hits 13854 14038 +184
- Misses 4738 4748 +10
- Partials 765 769 +4
☔ View full report in Codecov by Sentry. |
|
I'd prefer to keep the |
|
That sounds good- I thought that might be the case, but wanted to verify that was the only cause of failures before bothering you with it |
|
done, will be live once the CI runs through |
obackhouse
reviewed
Aug 17, 2023
…n by default, but veryslow tests can be run if desired.
|
Reverted and running, I think this is complete |
ghb24
approved these changes
Aug 18, 2023
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
This adds CC wavefunction objects which use
ebccas a backend, rather thanpyscf, along with tests for this functionality. With this we'll have a bit more flexibility in our wavefunction specifications, as it's compatible with arbitrary CC ansatzes. This is a prerequisite to making more use of coupled electron-boson clusters.I've also included a small tweak to the
pyproject.tomlwhich allows tests tagged veryslow to be run; previously our configuration was actually blocking running these tests, even when requested.