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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
8 months ago
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### Your Name
Victor Azumah
### Andrew ID
vazumah
### Where it Happened
Headnode: Coe
### What Happened?
I tried to start a jupyter kernel and got the following error. "Failed to start the Kern…
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### Additional comment:
_No response_
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Hi Niklas,
I performed HAR for the same structure using a desktop computer and using a computer cluster. In the xharpy.cif file produced on the cluster the following fields have no values:
_refi…
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As needed by @QJohn2017 a setup script for tianhe2 is needed (see #89). Since tianhe2 uses SLURM for scheduling, either the `./prepare_job` script needs to be adjusted to an `./prepare_job_tianhe2.sh`…
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**Is your feature request related to a problem? Please describe.**
GPAW can use ‘fermi-dirac’, ‘marzari-vanderbilt’, ‘methfessel-paxton’, ‘fixed’, ‘tetrahedron-method’, ‘improved-tetrahedron-method’ …
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### Comment:
Could you please add some "release notes" about new packages?
It is visible that new packages are added to conda-forge, yet it is not obvious what has changed as the GPAW version remain…
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List of protocols which should be supported to reproduce the results in the verification study paper:
- [x] `ABINIT@PW|PseudoDojo-v0.5` - https://github.com/aiidateam/aiida-common-workflows/pull/28…
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Our installation page on readthedocs states ["For both Mac Os X and Linux GPAW is available from conda-forge available:"](https://pyiron.readthedocs.io/en/latest/source/notebooks/test_pyiron_installat…
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[pHAR_gpaw_issue.zip](https://github.com/Niolon/XHARPy/files/11311679/pHAR_gpaw_issue.zip)
Hi Niklas,
This is the 1st of the errors that I got trying to run refinement using GPAW for a Cu MOF. F…