The module performs Orbital-Free Density Functional Theory Molecular Dynamics (OF-DFT-MD) using the standard Born-Oppenheimer approach with a nonlinear conjugate gradient algorithm.
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)
After Merging
-
Make sure the module appears in a toctree -
Add a link to the final result on https://e-cam.readthedocs.io