David Waroquiers
David Waroquiers
Discussing with @gpetretto , we thought it would be interesting to have the following feature : When a Firework job in normal mode (as opposed to offline) completes successfully (i.e....
Dear developers of the coverage-conditional-plugin, First, thank you for this nice plugin! It really makes a plus to tune our test suites! I wanted to know if there was a...
Trajectories should be a simple extension of the structure API (see Issue #23) Suggestion : `lattice_vectors_trajectory` : list of each lattice_vectors-like (as defined in structure, see Issue #23) at each...
### Problem It would be nice to be able to access some deep-buried properties in a more user-friendly way. One example is the magnetic density which can be accessed in...
## Summary Solves #89 * tuple's, collections.namedtuple's, typing.NamedTuple's, set's, frozenset's and collections.OrderedDict's are automatically serialized as special dictionaries, that allow to reconstruct the proper object upon deserialization. ## TODO Might...
## Summary In some objects, tuples, namedtuples, OrderedDict and other data-container objects are used. Currently, MontyEncoder and MontyDecoder do not support them (it actually converts tuples to lists, OrderedDicts to...
## Summary Adding Vasp ML functionality in MultiMDMaker. Also added possibility to rename additioal vasp files within copy_vasp_outputs (needed to allow ML_ABN=>ML_AB and ML_FFN=>ML_FF) * New MLMDMaker * MLFF feature...
In Vasp, NonScfSetGenerator is defined by a reciprocal_density (for uniform band structures) or by a line_density (for line band structures). It would be nice to be able to use the...
An abinit job that has restarted the maximum set by the user/settings should be defined as "final", even if it has failed. How to deal with that, how/can we restart...
In order to be able to use "code-agnostic-like" workflows, we should try to converge on some parts of the TaskDocument's. One obvious example is the finite-difference elastic constants workflow where...