Paul R. C. Kent

Good point Dan. We could add automation to the website or perhaps create releases on GitHub with the potentials and basis sets as uploaded assets. Is there another pseudopotential site...

c4q does not complete successfully for me in both example cases. Additionally, Nexus doesn't notice the error and keeps checking status, this time overnight. (I have seen this on other...

Thanks Jaron -- the situation is clear to me now. @anbenali How far off are the updates to savetoqmcpack? I put PySCF 2.6.2 in spack so can easily test the...

At least one difference is that one entry in newly generated sp_kpoints array is not quite zero: ``` sp_kpoints = array( [ 2597: [ -2.9375236054174356e-17, 0.0, 0.0 ] ] )...

Test this please

^^^ To get some more variety in the test configurations run. Hopefully only the floating point rounding/tolerance issue needs to be tackled. Thanks Anouar. Great to have this path supported.

@anbenali There is an indentation bug (or more) in PyscfToQmcpack.py. I got the following running the diamond prim example: ``` Traceback (most recent call last): File "/home/pk7/projects/qmc/git_QMCPACK_prckent/qmcpack/nexus/examples/qmcpack/rsqmc_pyscf/02_diamond_hf_qmc/runs/diamond_ta_prim/scf/scf.py", line 45, in...

Interestingly what happens in that example is that on my system the pyscf output step fails as above, then the converter step runs and also fails, since the HDF5 files...

Didn't know about that tolerance option. Will try it. If updating the tolerance that way works, we can probably merge this PR. The default relative tolerance is likely unreliable with...

Test this please