Jacob Wilkins
Jacob Wilkins
**Description of the error** On a mac, it seems that the open dialogue for the plotting interface is in the top-bar not the main bar. This is probably due to...
**Description of work** Rewrite DLPoly FIELD and HISTORY parser to improve maintainability in line with LAMMPS parser. **Fixes** - Can load awkward file (Fixes #794) - Can parse "bonds" from...
Large number of small changes. **Description of work** - Migrate ruff out of pyproject.toml to top-level ruff.toml (so shared between MDANSE & GUI). - Use 3.9 typing features. - Enable...
Fixes #778 **Description of work** Adds extraction of velocities and forces. Tests added
**Description of work** Migrate citations to standard [CITATION.cff](https://citation-file-format.github.io/) format **Fixes** N/A **To test** No code changes. Verify details. Can add ORCIDs, should add all contributors?, etc
**Description of work** Rework Job status information to remove redundancy and duplication and unify approaches between script-based and GUI-based running. **Fixes** - Fixes #733 - Turn `JobState` from an arbitrary...
**Description of work** Implement independent new scheme for handling Q-Vectors without shells. **Fixes** Fixes #656 Fixes #458 Fixes #446 Fixes #705 **To test** New tests in UnitTests/NewQVectors
**Is your feature request related to a problem? Please describe.** NPT simulations will require extra support for variable cell calculations. NσT will require further consideration given that the algorithm presented...
**Is your feature request related to a problem? Please describe.** There is a standard name in crystallography for `Box` (fractional) and `Real` (absolute/cartesian) coordinates. Having these MDANSE-only names is confusing....
**Description of the error** `MDANSE.Framework.Converters.DCD.FortranBinaryFile` claims to implement the `__iter__` method, but does not provide `__next__` so it is not a valid iterable. **Describe the expected result** No failure, ability...