Paul R. C. Kent
Paul R. C. Kent
**Describe the bug** A whole variety of periodic Gaussian tests are failing with LLVM offload. The restart tests are also failing. These are in the nightlies and offloading to V100....
Following #5103 , validation and addition of tests needed for the TM DLA implementation.
As per the discussion in #5073 , a few more updates to the converters are needed for problem free support of twists and supercells. When completed, to guard against incorrect...
QMCPACK office hours are monthly meetings design to support current and potential users and developers of QMCPACK and Quantum Monte Carlo methods. Attendees of all experience levels and at all...
**Describe the bug** Looking at the month long statistics for tests named *energydensity*, the fail rate is near 100% https://cdash.qmcpack.org/testOverview.php?project=QMCPACK&begin=2025-04-01&end=2025-04-27&filtercount=1&showfilters=1&field1=testname&compare1=63&value1=energydensity These tests are mostly for legacy where the code has...
**Is your feature request related to a problem? Please describe.** Since the correlation time is often>100 steps in DMC, measuring observables every step is inefficient. This is particularly important for...
Please review the [developer documentation](https://github.com/QMCPACK/qmcpack/wiki/Development-workflow) on the wiki of this project that contains help and requirements. Please also follow the [GitHub Pull Request guidance](https://qmcpack.readthedocs.io/en/develop/developing.html#github-pull-request-guidance). As much as possible, try to...
**Is your feature request related to a problem? Please describe.** Nexus example for QMC on a simple magnetic system using DFT+U QE-based trial wavefunction and AFM+FM states for e.g. computing...
QMCPACK office hours are monthly meetings design to support current and potential users and developers of QMCPACK and Quantum Monte Carlo methods. Attendees of all experience levels and at all...
Nexus: Fix precision issues in structure manipulation and testing + Unpin numpy version in macos CI
## Proposed changes Now that numpy2 is supported, ensure we test it ## What type(s) of changes does this code introduce? - Testing changes (e.g. new unit/integration/performance tests) ### Does...