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Similar to the ABINIT interface, an iterface to GPAW would be nice to do reference calculations.
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Hi. Would compatibility with QE (or GPAW) be something you might look at or would you consider it difficult to include in the current implementation? After skimming the code it seems dpgen is very dep…
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### Applies To
- [X] Notebooks (.ipynb files)
- [ ] Interactive Window and\/or Cell Scripts (.py files with \#%% markers)
### What happened?
## Environment
- **Host OS**: Ubuntu 22.04 LTS…
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Hello,
I'm running DFT calculations with Fermi-Dirac smearing applied to occupation numbers. When I calculate the energy of Al atom, I noticed that the number of electrons is not kept the same duri…
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Recently I found that there have been many updates, salute to the developer!
I have been trying to perform NEB calculations using ATST-Tools v1.2.2 on the **SLURM job system**. This is my first attem…
xdzhu updated
8 months ago
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Please specify the requirements: version of python, GPAW, ASE, etc.
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* link to support ticket: [#2023011660001321](https://otrsdict.ugent.be/otrs/index.pl?Action=AgentTicketZoom;TicketID=106794)
* website: https://catlearn.readthedocs.io
* installation docs: https://…
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### A detailed description of the bug or problem you are having
A program https://gitlab.com/gpaw/gpaw/-/issues/1026 uses `get_terminal_writer`
https://github.com/pytest-dev/pytest/blob/13e5…
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Because gpaw runs with `mpirun -n N gpaw-python script.py` this will have to be handled differently by `asim-run` use parallelization
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Thank you for taking the time to submit an issue!
## Background information
### What version of Open MPI are you using? (e.g., v3.0.5, v4.0.2, git branch name and hash, etc.)
4.0.4
### Des…
krl52 updated
6 months ago