Jaron T. Krogel
Jaron T. Krogel
Ready to proceed.
Yes, already flagged @anbenali for this.
For the nexus test failure, please add two print statements after this line to investigate: ``` 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)) # add these print(ref_text) print(text)...
After discussion with Anoaur, I've confirmed that Nexus is now fully functional in this PR. Anouar plans to push another fix to PyscfToQmcpack.py. I will fix the unit test failure...
If anyone wants to look at the test failure in the interim, it's likely that this will fix the issue (adds a 1e-8 absolute tolerance in addition to the default...
As a practical note, you can inspect the trace plots made with `qmca -t ./*dmc.dat` to get an idea if hitting the ceiling has impacted your runs. Look for large...
@huangxxxxxxxx did you ever get this worked out?
Anything more here? This is a very beneficial feature to have working.
@camelto2 is this working now? I've seen some optimization plots involving Jk1/Jk2...
As long as we can map to arbitrary permutations, I'm fine with that. It isn't immediately clear to me (but may be to others) how this works if one or...