Matthew Welborn
Matthew Welborn
More intel CPU info can be found at: https://ark.intel.com/libs/apps/intel/support/ark/advancedFilterSearch?productType=873&2_StatusCodeText=4&forwardPath=/content/www/us/en/ark/search/featurefilter.html&pageNo=25&sort=&sortType= for `pageNo = 1..25`
Currently, when `encoding==None`, the encoding is determined to be JSON if the datatype is str and MsgPack if the datatype is bytes. This issue proposes to just try all of...
**Is your feature request related to a problem? Please describe.** MPI is supported but not documented. **Describe the solution you'd like** There should be documentation for: - running MPI with...
**Is your feature request related to a problem? Please describe.** A key goal of QCArchive is to promote interop between different programs, and to discourage creation of monoliths. **Describe the...
**Is your feature request related to a problem? Please describe.** Molpro input files are very complex, and depend on an imperative programming structure. For example, CCSD can only be performed...
Disk I/O can become a bottleneck, for example in the case of MDI.
CLI should allow data input in all serialization formats supported by QCElemental, namely: * JSON * MsgPack `run` and `run-procedure` CLI commands should have the additional optional arguments: * `--input-encoding`...
**Describe the bug** SAPT0 results show up as `None` is ReactionDataset collections. This is caused by RDS computing binding energy as `complex - monomers`. SAPT0 performs `complex - monomers` itself...
The Fractal API, while very useful, is not exactly best practices. We should clean it up in a number of ways, including: - Pluralize collection endpoints, e.g. `/molecules`, `/keywords` -...
**Is your feature request related to a problem? Please describe.** The server logs information about total results, which can be many more than the number of completed, usable results. **Describe...