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This isnt a huge issue, but I gather you're near to a release so I thought I'd bring it up. So far as I can tell, the tool requires the user to enter "-cells", even when a whitelist (-wl) is provided.…
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I tried to add bibtex entries to my .bib file using 'doi-add-bibtex-entry' but i always get a "End of file while parsing JSON" message.
But when I do (on the terminal)
```curl -LH "Accept: applicati…
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Hi,
I am working with some systems with ~250 atoms and as long as I use GFNFF for the geometry minimisation/MD I am OK. I want to compare with GFN2 but the initial geometry optimisation fails. It w…
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Attempting to run xtb on a cluster
Happens with the following input file:
```
#!/bin/ksh -l
#PBS -q small
#PBS -l ncpus=16
#PBS -S /bin/ksh
#PBS -j oe
#PBS -e cwd
cd $PBS_O_WORKDIR
module …
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**Describe the bug**
Some XTB calculations generate segmentation faults when installed from conda. Normal behaviour is found with the binary from the release page (v. 6.3.3)
**To Reproduce**
Step…
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Add explaination on how to do the polynomial approximation of 1/x
It mightbe cool to have the polynomial approximatoin used for ridge regression. Can we do it?
https://github.com/Scinawa/quantumalg…
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# We need a code name!
The next Eth2 major upgrade (a.k.a hard fork) was tentatively named "*HF1*" in [the current spec](https://github.com/ethereum/eth2.0-specs/blob/0fd0db1ffc219e8686497874d975e1…
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**Describe the bug**
I used to use xtb 6.2.1 and is interested in switching to 6.3.3.
I used to run `xtb orc_job_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace orc_job --input orc_job_XTB.input`, which w…
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Martin Turbet & @CarolineDorn - could you help me address these?
- [x] It is unclear to me what model the authors use for getting the interior structure, whether it is Dorn+ 2018, or by Zeng+ 2016…
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Issue Documentation is http://handbook.arctosdb.org/how_to/How-to-Use-Issues-in-Arctos.html
**Is your feature request related to a problem? Please describe.**
We have been working with organisms…