Paul R. C. Kent
Paul R. C. Kent
## Proposed changes Get these under CI coverage. Adds a wftest call and latdev estimator as well. As usual, error bars on new tests may need to be adjusted. ##...
The purpose of this issue is to discuss if the following behavior is to be considered as a bug or a feature, and then what to do/not do about it....
**Is your feature request related to a problem? Please describe.** QE7.1 changed how DFT+U is specified. This requires updates to Nexus to use and some strategy devised for use of...
**Describe the bug** https://cdash.qmcpack.org/CDash/testDetails.php?test=9252705&build=132150 This test fails stating that the estimator is not yet implemented. Can we implement it simply, or should the test be modified? I am asking this...
**Is your feature request related to a problem? Please describe.** The SpinDensityEstimator currently does not support open boundary conditions. Once supported we can deprecate or remove the DensityEstimator since the...
**Is your feature request related to a problem? Please describe.** For anyone doing development, it is more than annoying to have to add -allow-unsupported-compiler to handle recent GCC or LLVM...
**Describe the bug** The work in #3900 highlights that the "general" code path for excitations is untested. **To Reproduce** Run the tests. **Expected behavior** Unit or deterministic test hits the...
**Is your feature request related to a problem? Please describe.** To efficiently run on multi GPU nodes we need to control access at a per GPU level. RESOURCE_GROUPS would allow...
Per discussion in #2273 the cmake should check for required and optional modules and provide clear user feedback.
**Describe the bug** Jaron's ( @jtkrogel ) validation work #3082 for the new batched DMC driver has unearthed problems in DMC equilibration that are also present in the older CPU...