Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
When a new NSCF is located on a different path than SCF, Nexus will rsync the SCF results into the new path. This is a great feature for submitting multiple NSCF calculations with various k-points. However, this can take quite a while and can give the false sense that Nexus is hanging when, in fact, it is silently rsync'ing the results. This has confused me a few times.
I simply put two print statements warning the user that this is happening. It only executes the first time when the directory does not exist. There is probably a better way to output this - let me know if there is and I will be happy to update.
Does this introduce a breaking change?
No
What systems has this change been tested on?
All Nexus tests pass on my laptop (Linux Mint 21.3), except for 61/69 qdens_radial.
Checklist
Yes. This PR is up to date with current the current state of 'develop'
ye-luo
commented
2 months ago
Proposed changes
When a new NSCF is located on a different path than SCF, Nexus will rsync the SCF results into the new path. This is a great feature for submitting multiple NSCF calculations with various k-points. However, this can take quite a while and can give the false sense that Nexus is hanging when, in fact, it is silently rsync'ing the results. This has confused me a few times.
I simply put two print statements warning the user that this is happening. It only executes the first time when the directory does not exist. There is probably a better way to output this - let me know if there is and I will be happy to update.
Does this introduce a breaking change?
What systems has this change been tested on?
All Nexus tests pass on my laptop (Linux Mint 21.3), except for 61/69 qdens_radial.
Checklist