Guido Petretto
Guido Petretto
I have encountered an unexpected behavior from the ``get_fw_logger`` function and I think it could be handled in a better way. Running the example: ```bash lpad add_scripts 'echo "hello"' -n...
### Problem The current calculation model used for MD simulations in atomate2 relies on the `store_trajectory` option in the `Calculation` model. I think that there are some problems associated with...
I have seen a few cases where some pertubations of the elastic workflow fail and the elastic tensor is still calculated since `on_missing_references` is set to `NONE`. Due to the...
I would like to start a discussion about how to handle the outputs in cases where the generated output files have very large size. To be more explicit, I am...
I am opening this issue to point out an unexpected way of handling the numerical field inputs generated by the crystal toolkit in firefox. I am not sure if this...
In most of the handlers and validators the same output files are parsed in the `check` and/or in the `correct` methods. For VASP they are mainly the vasprun.xml and OUTCAR...
The proposal of allowing to store files directly as output of jobflow has been raised several times. For example in this discussion: https://github.com/materialsproject/atomate2/issues/515. The idea is that, while it would...
In several Flows there is the need to define small and short Jobs. In `atomate2` there are Jobs that just calculate a supercell or generate perturbations. While these require a...
I have realized that the functions `update_kwargs` and `update_maker_kwargs` do not apply to Jobs that are generated dynamically, unless the Maker that generates them is already instantiated when the Flow...
This change in emmet https://github.com/materialsproject/emmet/commit/7735bb1a51cd9b339789bbdca0df92fbe366ddb8 leads to an error in `contains_flow_or_job`, due to the impossibility to call as_dict on some Enums. This PR adds the `enum_values=True` to handle those cases....