Bonan Zhu
Bonan Zhu
The 👍 reaction cannot be set in portal rooms and an error of the short code not found is shown.  Looking at the log I see this:  Seems...
When I run the code below (code version 6cc8c386e7fba7ddb): ``` data= generate_slabs( structure='./POSCAR.mp-149_Si', hkl=2, parallelise=True, #save_metadata=False, thicknesses=[20,30], vacuums=[20,30], potcar_functional='ps', #save_slabs=False, #save_metadata=False, make_input_files=False) ``` The following error is thrown: ``` ---------------------------------------------------------------------------...
This is a code example, not meant to be merged as it is. ## Description This is for continuing the discussion in #510. Perhaps a separate issue should be raised....
New functionality in aiida-core 2.20 allows a `CalcJob` to be monitored during its life time. We should consider making use of this new interface. Details: - [aiida-core Documentation](https://aiida.readthedocs.io/projects/aiida-core/en/v2.2.0/howto/run_codes.html#how-to-monitor-and-prematurely-stop-a-calculation) - [AEP...
## Steps that lead to the error Do a calculation with ISIF=0. ## What should happen Calculation finish and parsed with `exit_status=0` ## What happened instead Calculation ends with `exit_status=1002`...
This is just a ticket to track the dicussion on the error correction framework. The current implemention uses the `BaseRestartWorkChain` from aiida-core and its framework. Some note on how it...
## What should happen For MD simulations one wants to restart the calculation using the same structure as well as the velocities. However, we don't parse the structral part from...
In some case, the 'critical' error is in fact expected. One example is to set `NELECT` while using the density mixing and `ICHARG=2`, Warnings of `BRMIX` are always printed at...
I am wondering where the inputs of a job gets stored. It seems that the job store only stores the output of a job in which is also what `JobStoreDocument`...
**Please check the applicable boxes, thank you**: I, the author consider this PR - [ ] ready to be reviewed and merged (as soon as tests have passed). - [x]...