David L. Dotson
David L. Dotson
Reference #308 Create a `rename` alias that works across platforms. This is currently unavailable on e.g. MacOS. ## For community ⬇️ **Please click the 👍 reaction instead of leaving a...
Implementation of `dask job submit`. This is intended to consume a python script as: ```python dask job submit ``` There are potentially two different usage patterns we are anticipating: -...
**Is your feature request related to a problem? Please describe.** Only eigenvalues and orbitals are currently stored in a `Wavefunction` object; however, we also need the density in order to...
**Describe the bug** We previously attempted to improve the error reporting of the `Psi4Harness` via #266. However, now most of the errors we observe in production use of the `Psi4Harness`...
During #151, it was decided that the `basis` field in `AtomicInput` for the `OpenMMHarness` need not be specified. When not specified, it would be generated from the contents of `url`...
During #151, caching of the `openmm_system` was proposed as an optimization that could be valuable when we compute many gradients/energies for the same molecule in the same set of jobs....
## Description Fixes broken `Dataset.to_file` HDF5 functionality. Closes #714. ## Changelog description Fixed broken `Dataset.to_file` HDF5 functionality. ## Status - [ ] Code base linted - [ ] Ready to...
**Is your feature request related to a problem? Please describe.** Errors, both systematic and random, are an inevitable reality to distributed computing, and QCFractal's current mechanism for handling these is...
**Describe the bug** The `FractalClient.query_results` method advertises that [a dict will be returned if `include` is specified](https://github.com/MolSSI/QCFractal/blob/be181409d446d83c7cc2ec8c5f789ea94503d3b8/qcfractal/interface/client.py#L651-L703), which corresponds to pulling only some columns from the corresponding tables in the...