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@giovannipizzi
Currently if I try to set RealhydrogenOrbital to OrbitalData the whole thing fails:
```python
from aiida.plugins import OrbitalFactory
from aiida.orm import OrbitalData
my_rea…
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Idea: migrate to MarkDown so the documentation can be viewed online (ideally with the GitHub pages automatic feature)
Requirements:
- be able to create a PDF version of the documentation (compilab…
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Dear all,
I am working on Fe on MgO; the Fe:3d are the states of interest. In total I have 200 electrons in my system and the desired target occupancy of Fe:3d would be around 6. A similar work was…
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Hi!
I'm facing the following error when building sisl, git version. I'm reporting as an issue because anaconda is a probable culprit here, but since many people uses this environment manager I thou…
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@jryates @mostofi @giovannipizzi
Pros:
* Makes the implementation more consistent. It would avoid writing the scdm_info block in the .nnkp file (restoring back compatibility).
* More easy to gen…
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Our travis tests currently check
* whether a role runs
* whether a role is idempotent
Limitations:
* we are just testing one platform (docker containers)
* we currently don't have a way of te…
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at least for new QM releases, consider releasing versions of ansible-galaxy roles in order to ensure reproducibility
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https://github.com/wannier-developers/wannier90/blob/d4a245564808e3a00136731262f61cc5ec948f51/src/overlap.F90#L665
I think it should be `u_matrix( : , : , nkp )` instead of `u_matrix( 1 , 1 , nkp )…
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version: 1.0.0a4
Since there is no 'realhydrogen' entry-point in the ``setup.py``, the ``OrbitalFactory('realhydrogen')`` no longer works. Is this intentional or not?
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We (@AntimoMarrazzo and me) have a problem with a specific input.
The code prints `ERROR in hamiltonian_wigner_seitz: error in finding Wigner-Seitz points`.
There are two issues here:
1. follow…