Sebastian Ehlert
Sebastian Ehlert
For most bug reports incoming to a project we are looking for sufficient information to reproduce the issue, in many cases we either use an issue template and/or have to...
Closes #317 ## Description - make behavior consistent between molecular / fragment charges and molecular / fragment multiplicities ## Changelog description - allow floating point numbers for multiplicities ## Status...
**Is your feature request related to a problem? Please describe.** Currently printing a molecule to a string does not include the charge or multiplicity information **Describe the solution you'd like**...
**Describe the bug** QCElemental allows floating point numbers for molecular charges, however when computing the spin with the fractional electron there is no way to represent the molecular multiplicity with...
**Is your feature request related to a problem? Please describe.** When staging new features in `extras` like a lattice (see https://github.com/MolSSI/QCSchema/issues/66), the `extras` field is not included in the hash,...
Currently, the basis must be populated when creating WavefunctionProperties, however the deeply nested data format can be hard to produce and also redundant when large numbers of calculations are run....
Trying the following example molecule from S22, I notice that there is something odd happening for molecules with fragment information: ````python import qcelemental as qcel data = { "symbols": [...
Checklist - [x] Title of this PR is meaningful: e.g. "Adding my_nifty_package", not "updated meta.yaml". - [x] License file is packaged (see [here](https://github.com/conda-forge/staged-recipes/blob/5eddbd7fc9d1502169089da06c3688d9759be978/recipes/example/meta.yaml#L64-L73) for an example). - [x] Source is...
Probably needs to wait for #225
Add an integration test to ensure TOML Fortran is not breaking functionality in fpm. cc Minh @minhqdao