Vladilsav Ivanistsev

Makes it compatible with ase 3.22 Parprint in the MLMin tutorial

In Ase 3.22, get_number_of_atoms() is deprecated. It is suggested, "if your atoms are distributed, use (and see) get_global_number_of_atoms()."

**Is your feature request related to a problem? Please describe.** xtb has all needed information to print a cube file with eletrostatic potential generated by the total density, like CP2k...

I have trouble with adding the account. Looking through issues did not help. Validating circle keeps rotating without any error notification. I am a first time user. First, it is...

Conda-forge channel

1

Please update the conda-forge channel. I can not install ase-notebook in colab due to outdated dependencies.

Is it possible to add PTB to TBLITE? It is already in xTB 6.7.0 – which is not yet updated in conda-forge – and it runs in TBLITE form.

I am attaching a simple slab optimization using ASE+TBLITE. For similar models, GFN1 converges in most of the cases, but GFN2 never does. Is there a specific reason for such...

Dipole layer correction

2

Are there any obstacles to implement the dipole layer correction (in a specific direction): https://journals.aps.org/prb/abstract/10.1103/PhysRevB.59.12301?

k-point sampling

1

In one of the comments you mentioned k-point sampling. It is a great idea to have it in tblite. I have been testing tblite, DFTB+, and CP2k for a while....

cube files

1

Is it possible to save wavefunctions or, better, electron density in a cube-file format? xtb can do that but it still lucks periodicity of tblite within it.