Variational embedding #118
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…efunction functionality.
… as separate wavefunction.
…ar energy estimator.
…gnme_update_ updated the ci no couplings for pygnme update, and unequal active spaces
…, removed a debug print statement
added pygnme as a dependency
added installation of pygnme
No change was made.. to trigger CI pygnme submodule dependency on libgnme was updated to enable installation within Github CI
skip var emb test if pygnme is not installed
Fixed pygnme dependencies in github CI
a change to trigger CI; target linking in pygnme updated for blas libraries
A change to trigger GitHub CI
…ble to avoid having to add the site packages directory to LD_LIBRARY_PATH
Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## master #118 +/- ##
==========================================
- Coverage 72.52% 71.57% -0.96%
==========================================
Files 142 145 +3
Lines 19088 19357 +269
Branches 3056 3111 +55
==========================================
+ Hits 13844 13854 +10
- Misses 4479 4738 +259
Partials 765 765
☔ View full report in Codecov by Sentry. |
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@cjcscott LGTM despite the codecov hit as it is caused by keeping pygnme out of CI and as an optional dependency... |
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Yeah, that's grand- we've had more than a good go at getting pygnme to run in the CI. As I've said, really this isn't a Vayesta issue so much as a pygnme one. The codecov complaint isn't blocking (none of our tests are, technically) but good to know that it makes some noise for low coverage! |
cjcscott
approved these changes
Aug 16, 2023
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an example and a couple of tests added, we could merge this now. Pygnme dependency remains an optional dependency. I leave it up to you @cjcscott whether we should uncomment the RDM1 computation. It is for sure not a limiting factor for cas > 8 orbitals calculations...