This module consists in an interface between the QMCPack and Quantum Espresso softwares, that allows the computations on the fly of DFT single particle orbitals to be used on Quantum Monte Carlo simulations of electronic systems.
Module verification checklist (for reviewers)
Checklist when the module is first submitted
- Have the relevant labels been added to the MR
- If submitted on someone elses behalf, has the software author been referenced (if they have a GitLab account)
Checklist when module is no longer "WIP"
- Is the module documentation sufficiently detailed?
- Is it mergeable? (i.e., there should be no merge conflicts)
- Are the build instructions sufficient - source code locations, build instructions, etc.? (If not the MR should be updated)
- Did it pass the tests that were described? (Are there unit/regression tests? Do they pass?)
- Are the tests sufficient?
- If the module introduces new functionality, is it tested? (Unit/regression tests?)
- Is the associated source code well formatted? (typos, line length, brackets,...it should be consistent with existing source)
- Is all new source code sufficiently documented? (functions, their arguments,...)
- Is there a description of any applications the module has? (This is a hard requirement for E-CAM PDRAs)
- Add a link to the final result on https://e-cam.readthedocs.io