Nexus: support supercell twists in PySCF workflows #5073
+310
−32
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
jtkrogel
changed the title
|
Ready to proceed. |
|
could you suggest a reviewer? |
|
Yes, already flagged @anbenali for this. |
Oh thanks. I missed it. |
prckent
reviewed
Jul 2, 2024
There was a problem hiding this comment.
Noting that I am currently running the examples locally. These appear to be running OK. PySCF convergence tolerance is high so they take some minutes.
ntest_nexus_pyscf_input failed on me, but I have yet to investigate further
1452: Test name : pyscf_input
1452: Test sublabel : test_write
1452: Test exception: "AssertionError: "
1452: Test backtrace:
1452: File "/home/pk7/projects/qmc/git_QMCPACK_prckent/qmcpack/nexus/bin/nxs-test", line 478, in run
1452: self.operation()
1452: File "/home/pk7/projects/qmc/git_QMCPACK_prckent/qmcpack/nexus/bin/nxs-test", line 1210, in pyscf_input
1452: nunit('write')
1452: File "/home/pk7/projects/qmc/git_QMCPACK_prckent/qmcpack/nexus/bin/nxs-test", line 349, in nunit
1452: run_external_unit_test(test_name,unit_test)
1452: File "/home/pk7/projects/qmc/git_QMCPACK_prckent/qmcpack/nexus/bin/nxs-test", line 388, in run_external_unit_test
1452: unit_test()
1452: File "/home/pk7/projects/qmc/git_QMCPACK_prckent/qmcpack/nexus/tests/unit/test_pyscf_input.py", line 577, in test_write
1452: assert(text_eq(text,ref_text))
1452: ^^^^^^^^^^^^^^^^^^^^^^
1452:
1452: Test status: fail
Hopefully unrelated, but note that my installation of graphviz can't produce PNGs, so this trips up a few tests all the time.
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Outdated suggestions cannot be applied.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.
Proposed changes
This PR adds support for arbitrary supercell twists/twist grids in workflows involving PySCF and QMCPACK.
This PR is now ready for review.
What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
Laptop, Improv at ALCF
Checklist
Path out of WIP