Comments (6)
Will add a fix
from lobsterpy.
Thanks. We could add a meme of a PI coming to the lab and letting all experiments explode here 😅
from lobsterpy.
Hi @JaGeo, just checked it is intended to work together with -orbresol
Line 461 in e49eef9
from lobsterpy.
But that is not documented. If you use help after lobsterpy plot-automatic-ia
this option does not show up. And, I think orbplot
should be enough or just use orbresolv
for everything. Or: add a clearer warning for the command line case.
from lobsterpy.
The help for orbplot also shows this. This I have added to not turn on by default so users have option to enable or disable.
It is also in the documentation is visible https://jageo.github.io/LobsterPy/reference/cli_subcommands/plotautoia.html
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I did not find it and gave up.
from lobsterpy.
Related Issues (20)
- Lobsterpy does not work if only POSCAR.lobster exists
- Automatic anlysis does not work in cli for spin polarized computations HOT 1
- Orbital contributions should be summed by orbital type HOT 2
- Fatband plots
- Large number of environments break the automatic plot HOT 1
- Plot does not save png correctly
- Code of conduct HOT 2
- Speed up installation
- Tests for multi-center bonding plotting features
- Edge features from LobsterNeighbors
- Fix warnings for flake8 pre-commit CI
- import of `typing` causing issues for down stream installs HOT 12
- Developers installation out of date HOT 7
- [CI] `test_cli` failed on MacOS due to different `matplotlib` rounding precision HOT 4
- [Bug] NumPy 2.x breaks CI tests HOT 5
- Do we really need very large kpoint grid density to do the vasp computation in order to do the further lobster computation? HOT 5
- My confusion on different basis sets involved in one lobster computation. HOT 12
- Some quesitons on the lobster_basis used by this package. HOT 16
- Fractional occupancies. HOT 5
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