Xing Wang

For the moment, the bond color is read from the species' color in the first and will not update with the species color. This allows great flexibility for the bond...

Only calculate the bond for atoms with model_style > 1

Update the Export GUI - export all batoms as one - allow user to select which batoms

conflict of the logfile

2

**Describe the bug** Batoms try to write the log file to `/tmp/beautiful_atoms.log`. However, in HPC, the `/tmp` folder is shared by multi-users. Suppose one user installed Batoms and generated the...

This PR sets the `scf` step as an option in the `PwBandsWorkChain`. Use case: - In aiidalab-qe, we want to run one `scf` in the main workflow, then pass the...

`output_trajectory` is not complete when launching another ionic minimization iteration

12

In the `PwRelaxWorkChain`, if the `PwCalculation` failed with `The ionic minimization cycle did not converge after the maximum number of steps.` The work chain will launch another iteration. After completing...

Support restart from file when ionic minimization cycle did not converge after the maximum number of steps.

2

In the case `exit status 502: The ionic minimization cycle did not converge after the maximum number of steps.` Another iteration starts using the `from scratch`, as shown in the...

fix lda_plus_u_calculation in output_parameters

8

fix #935 The `dftU` is in the `dft` section of the `output`.

`lda_plus_u_calculation` in output_parameters is wrong

1

I did a `DFT+U` calculation, but the `lda_plus_u_calculation` is `False` in the `output_parameters`.

One can pass a `serializer` parameter to `spec.input` to automatically serialize the input into AiiDA data, such as `to_aiida_type`. For the moment, if I pass it into `spec.input_namespace`, it will...