Paul R. C. Kent
Paul R. C. Kent
This issue exists to get comments and preferences for updating our now several-years old v2 catch2 to the modern v3 version. It is a compiled library and there have been...
This issue lists some of the top priorities and roadmap for QMCPACK in 2025. These priorities and this issue will be adjusted based on feedback received -- comment below or...
This is the main repository for the open source [QMCPACK](https://qmcpack.org) code. **Documentation** See the repository [README.md](https://github.com/QMCPACK/qmcpack/blob/develop/README.md) and [latest version of the QMCPACK manual](https://qmcpack.readthedocs.io/en/develop/) for full documentation including installation instructions. **Learning...
**Describe the bug** I noticed the short tests are currently reliably failing for real CPU builds. Many of these checks are "checksums", so there are at least normalization issues to...
**Describe the bug** Attempts to run the example in https://github.com/QMCPACK/qmcpack/pull/5214 are unsuccessful. In a pure CPU build (GCC14, real, MPI), I get a reliable SEGV after a few blocks of...
What requests are there for new pseudopotentials? Which species?
As pseudopotentials are added and where practical we should standardize available formats. Suggested formats: - Molpro and GAMESS format Gaussian fits [if practical], and matching basis sets if available. -...
Many of the Nexus examples either use the legacy drivers or do not have a batched equivalent. In nearly all cases this will only require updating the requested driver to...
**Describe the bug** Sometimes Nexus does not catch slurm job failures. This results in the Nexus process running forever as opposed to exiting with clearly identified failed workflow steps. Noticed...
**Is your feature request related to a problem? Please describe.** Nexus has logic to handle failed optimization runs and provide a productive experience, e.g. continuing if an optimization looks "good...