Skip to content

Test gg#47

Open
ilfreddy wants to merge 3 commits intoMRChemSoft:masterfrom
ilfreddy:test_gg
Open

Test gg#47
ilfreddy wants to merge 3 commits intoMRChemSoft:masterfrom
ilfreddy:test_gg

Conversation

@ilfreddy
Copy link
Contributor

Tests for gaunt and gauge energy.

@ilfreddy
Copy link
Contributor Author

@robertodr @stigrj
I have an issue here. I can run both test files separately (test_remrchem.pyand test_gaunt_gauge.py) and they both run flawlessly. If I attempt to run both the test suite crashes with the following message:
"tests/test_gaunt_gauge.py Error: /Users/runner/miniforge3/conda-bld/mrcpp_1650793508425/work/src/treebuilders/grid.cpp: copy_grid(), line 222: Incompatible MRA"

I suspect this is connected to the fact that the two files use two different MRAs. But I thought they would be independent of each other...

@ilfreddy
Copy link
Contributor Author

Indeed if I use the same MRA in both (I had to cranck up precision for the gaunt/gaug stuff) the tests run (they fail because changing MRAs changes the result above threshold, but that's OK).

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants