Logan Ward
Logan Ward
**Is your feature request related to a problem? Please describe.** I am taking the results of QCEngine calculations and using them to compute thermodynamic properties. Would QCElemental be a good...
**Is your feature request related to a problem? Please describe.** As with Molpro (see #198 ), you can perform multi-step workflows in NWChem to perform complex tasks more efficiently. It...
**Is your feature request related to a problem? Please describe.** If I run more than a few dozen NWChem simulations concurrently, the memory usage of my workflow engine becomes unmanageably...
**Is your feature request related to a problem? Please describe.** The motivation for this feature request is being able to use more sophisticated systems for launching MPI tasks in large...
**Is your feature request related to a problem? Please describe.** Sort of, when I run geometry optimizations I loose all my work if the computation doesn't converge. **Describe the solution...
**Is your feature request related to a problem? Please describe.** Sort of. I've added in the capability to specify the directory in which we perform an NWChem calculation so that...
**Is your feature request related to a problem? Please describe.** We do not list any GPUs on a system when we record the system configuration. These are needed for provenance...
## Description Improves the qcportal interface by allowing you to easily set the default driver and units for a Dataset. ## Changelog description Add utility for setting default driver and...
I am looking to compute atomization enthalpies with through QCEngine and found it is not yet supported. What's the route forward to adding support for Hessian calculations? I am not...
Use either "probability of an error given a mean of zero" or "probability of a value given a mean centered on the model prediction." Not both.