David Waroquiers
David Waroquiers
In the abinit jobs, the abinit process is killed before the end of the wall time by the python subprocess module. We should try to deal with those cases. In...
## Summary This is a WIP PR trying to develop the flow decorator (see idea #416, also linked to #450). Seems like we could have another option to do what...
Implementation of a way to run jobflow Flows in Myqueue. Trying to solve #49 (old PR was #50 but was from main branch, nothing changed since). Additional dependencies introduced (if...
Add the possibility to run jobflow Workflows with asr/myqueue. Likely this is more myqueue-based. Seems possible (currently prototyping during ASE/Fireworks hackaton in Copenhague).
As pymatgen and monty are date-based versioning, one should not use the ^notation for version requirements. Deal with this in release 1.3.1 before releasing!
Problem with user-defined bonds. Even if the $user-defined bonds datagroup is empty, the error is raised.
When Turbomole releases a new version, some of the inputs change their default values. This has an impact on the outputs (usually minor). What should be the procedure in turbomoleio...
Currently, the documentation still refers to a runtest.sh script to run the tests. Make sure everything is up to date in the documentation of the testing.
Currently, the releases are published on Pypi but it would be good that they are also published on conda.
This is not a bug in turbomoleio itself. As of Turbomole version 7.5 the $olddisp data group is not working anymore (although it is documented as working on the Turbomole...