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[Software Gitlab](https://gitlab.com/l_sim/bigdft-suite)
[Easyconfig recipe](https://github.com/easybuilders/easybuild-easyconfigs/blob/develop/easybuild/easyconfigs/b/BigDFT/BigDFT-1.9.1-foss-2021b.…
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### Steps to reproduce the issue
```console
$ spack install bigdft-psolver
```
### Error message
Error message
...
Stage: 0.07s. Install: 10.61s. Total: 10.97s
[+] /home/karnada/spac…
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I didn't notice this before but the compilation is failing, both locally and in the CI (https://github.com/marvel-nccr/quantum-mobile/runs/1287141082?check_suite_focus=true). But weirdly it passes on …
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If we were considering overhauling the logging of EB anyway, it might be interesting to consider yaml output for EB logging. This approach is used, for example, by [BigDFT](http://bazaar.launchpad.net…
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@ladinesa @ndaelman-hu we can start parsing the k points into the `KMesh` method section. In order to not step in each others feet, I created a list to keep track of which one is parsed or not.
Met…
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Fortran77
Not a lot of documentation :(
http://sourceforge.net/p/cp2k/code/HEAD/tree/trunk/potentials/Goedecker/atom/
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In a freshly installed 23.04.03 version of Quantum Mobile, one cannot run pw.x. The PATH does not include it. An extra
export PATH="./.conda/envs/qespresso/bin:$PATH"
is needed. This probably …
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Hello!
As part of my work for Inria under the NumPEx project, we have packaged NTPoly for Guix, as it's a dependency of BigDFT.
You can find the MR here (see guix-hpc/packages/math.scm): https:/…
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Installing simulation codes via conda (from the conda-forge channel) looks like a very promising way forward (keywords: dependency management, multi-platform support, multi-language support, automated…
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