Emanuele Bosoni

Since Orca and Gaussian can not perform calculations on extended systems. Does it make sense to provide a similar script for the single relaxation of a molecule. H2 would be...

Ok, I believe that H2 was easier since it is 2 atoms and not 4, but whatever

>But I thought that certain plugins had problems with this example since they had to specify the electronic type and or starting magnetization was causing problems. Happy to change if...

I believe the problem saw by @Tseplyaev and @sphuber should be carefully monitored. I had the same problem reinstalling the package now on QuantumMobile 20.11.2a. The `pip install --upgrade pip`...

@mbercx, would you mind to finish this up when you have a second? Thanks!!

Hola @mbercx, what is the status of this?

Hi @azadoks, two things to fix. 1) The CI is failing because the abinit test does not find the pseudo family. You have to modify this function to create the...

Another part that should be added is to list explicitly the new protocols here: https://github.com/aiidateam/aiida-common-workflows/blob/ac214b127686f330aec05d164bf6e68270ef0ca9/aiida_common_workflows/workflows/relax/abinit/generator.py#L41-L53 You need to override the valid choices of the protocol port. Thanks!

Sorry @PhilippRue, I should have clarified what the decision was. The decision we took is just to impose always a kpoints distance of `0.1 1/Ang` for the "precise" protocol. So...

Apparently the kpoints mesh with distance of `0.1 1/Ang` is not sufficiently dense for the calculations on oxides. The abinit and quantum-espresso team found out that kpoints distance of `0.04...