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It would be nice to have support to fetch sources from gitlab.com in the same style as from github.
And also to be able to fetch specific tags as tar files from both github and gitlab.
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The current build process for lapack, libxc and blas uses three custom scripts:
* [build-blas.sh](build-blas.sh)
* [build-lapack.sh](build-lapack.sh)
* [build-libxc.sh](build-libxc.sh)
This ha…
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There seem to be random corruption of intranode MPI messages with `knem`. Problem has been observed when running the test set of GPAW software. Problem does not appear when running single tests, but o…
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Dear Mr. @pastewka,
Sorry I'm Newbie In Python script. In file " hotbit/hotbit/io/hb2skf.py " , there is a python script which can transform par to skf format, I have an error when trying to open *…
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Use alchemy to give the initial density for an orbital-free DFT run. Application: solvent mixtures. Observable: g(r).
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# ISC 19 回顾 - Harry Chen's Blog
上周,我作为超算队成员去德国法兰克福参与了 ISC 19(全名叫 ISC-HPCAIAC Student Cluster Competition)。很不幸的是,这次我们又得了第二名,赢家是南非的国家超算中心(CHPC)。现在正在回家的火车上无事可做,想到比完发了条票圈说考完要写小作文,那就兑现一下承诺吧。
[https://har…
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Alright, not sure yet where this originates from, but I just realized that importing an archive into the `sqlite_dos` backend actually fails for a `conda`-based installation in the AiiDA template. The…
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`gpawsolve.py` can solve with known XCs like LDA, PBE, revPBE and RPBE. However, hybrid functionals are used widely nowadays. We need to implement the usage of hybrid functionals -at least one of them…
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Hi,
on the outlook, UEABS looks like yet another collection of applications to build.
The good news are though, that these comes with nice "reference" build instructions:
http://www.prace-ri.eu…
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It is time to take another look at packages that can be moved to upstream nixpkgs.
The following packages are good candidates:
* [ ] adcc
* [ ] ~~cppe~~
* [ ] ~~crest~~, depends on xtb.
* [ ] d…