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Hello,
I am trying to use the the ng.linesh functionality to fit peaks of SSNMR spectra that are sharp narrow Lorenztian with in a broad peak. the peak piking function does not result in a reasona…
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`.magres` files are output by both Quantum Espresso's GIPAW and CASTEP when NMR calculations are run. It would be great to have NOMAD be able to parse them.
A parser already exists in ASE, for refe…
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https://mp.weixin.qq.com/s/vQaPKN8x8SBaOmmLsbjBtA
ixxmu updated
7 months ago
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Hey Illyoung,
this is more an information request and not a bug report or so.
We started using `gocommands` to periodically sync a local directory with our iRODS environment.
The idea was that …
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Hey! I have again some odd behavior that I experienced during my last trials with `gocommands`:
After modifying a local file and syncing the parent directory to iRODS using the `sync` command, I ca…
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Hello,
I'd like to use SuperCell to generate random Si/Al distributions in zeolite structures, similar to the Rb-PST reference in the manual.
I have noticed that selecting for the lowest energy s…
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Dear Supercell developers.
I installed Supercell and Gulp on linux and tested both softwares separately and they seem to work. I added both gulp and supercell to Path in the /.bashrc.
However eve…
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**Submitting author:** @dfujim (Derek Fujimoto)
**Repository:** https://github.com/dfujim/bfit
**Version:** 4.14.1
**Editor:** @lucydot
**Reviewers:** @nicksisco1932, @jpata
**Archive:** 10.5281/z…
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In GitLab by @brownsp on Dec 9, 2020, 09:49
I search for "ssnmr" which I know is part of one of Emily's submitted DOI entries, and no entry is returned
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I am using your "Supercell" code to remove the partial occupancy of the attached oxynitride structure. The lattice parameter in .cif is large. So I am considering only 1x1x1 supercell. There are three…