| Message ID | 20210125212248.4749-5-kkebreau@posteo.net |
|---|---|
| State | Accepted |
| Headers | show |
| Series | [bug#46107,1/6] gnu: Add spglib. | expand |
| Context | Check | Description |
|---|---|---|
| cbaines/submitting builds | success | |
| cbaines/comparison | success | View comparision |
| cbaines/git branch | success | View Git branch |
| cbaines/applying patch | success | View Laminar job |
| cbaines/issue | success | View issue |
On Mon, Jan 25, 2021 at 04:22:48PM -0500, Kei Kebreau wrote:
> * gnu/packages/chemistry.scm (avogadro2): New variable.
Thanks a lot for taking care of this! I sent some other comments, but
they shouldn't block these patches.
LGTM
On Mon, 2021-01-25 at 17:19 -0500, Leo Famulari wrote: > On Mon, Jan 25, 2021 at 04:22:48PM -0500, Kei Kebreau wrote: > > * gnu/packages/chemistry.scm (avogadro2): New variable. > > Thanks a lot for taking care of this! I sent some other comments, but > they shouldn't block these patches. > > LGTM Done and done! Thanks for reviewing and commenting. Avogadro is clear for removal, especially since it doesn't seem to build anymore.
On Mon, Jan 25, 2021 at 10:24:28PM -0500, Kei wrote: > Done and done! Thanks for reviewing and commenting. Avogadro is clear for > removal, especially since it doesn't seem to build anymore. Do you know if avogradro2 is suitable as a "drop-in" replacement for avogadro? If so, we could mark it as superseded by avogadro2, and then it would be automatically updated in users' profiles when they do `guix pull && guix upgrade`.
On 2021-01-28 20:05, Leo Famulari wrote: > On Mon, Jan 25, 2021 at 10:24:28PM -0500, Kei wrote: >> Done and done! Thanks for reviewing and commenting. Avogadro is >> clear for >> removal, especially since it doesn't seem to build anymore. > > Do you know if avogradro2 is suitable as a "drop-in" replacement for > avogadro? If so, we could mark it as superseded by avogadro2, and then > it would be automatically updated in users' profiles when they do `guix > pull && guix upgrade`. I think so. Development efforts seem to have been focused on Avogadro 2 for several years now, with little or no maintenance of the original Avogadro. This 2018 community survey [0] indicates the developers' full commitment to Avogadro 2, so marking it as superseding avogadro is recommended. [0]: https://avogadro.cc/news/community-survey-results/
On Fri, Jan 29, 2021 at 11:28:08AM -0500, kkebreau@posteo.net wrote: > I think so. Development efforts seem to have been focused on Avogadro 2 for > several years now, with little or no maintenance of the original Avogadro. > This > 2018 community survey [0] indicates the developers' full commitment to > Avogadro 2, so marking it as superseding avogadro is recommended. Since avogadro doesn't build, I decided to remove it rather than mark it as superseded. Removed with commit 42008264d9fff544ee00c3c109093472b8a92bd2
diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 9d4c6f07fa..8fe51d79ee 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -179,6 +179,41 @@ processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.") (license license:bsd-3))) +(define-public avogadro2 + (package + (name "avogadro2") + (version "1.93.0") + (source + (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/OpenChemistry/avogadroapp") + (commit version))) + (sha256 + (base32 + "1z3pjlwja778a1dmvx9aqz2hlw5q9g3kqxhm9slz08452600jsv7")) + (file-name (git-file-name name version)))) + (build-system cmake-build-system) + (native-inputs + `(("eigen" ,eigen) + ("pkg-config" ,pkg-config))) + (inputs + `(("avogadrolibs" ,avogadrolibs) + ("hdf5" ,hdf5) + ("molequeue" ,molequeue) + ("qtbase" ,qtbase))) + ;; TODO: Enable tests with "-DENABLE_TESTING" configure flag. + (arguments + '(#:tests? #f)) + (home-page "https://www.openchemistry.org/projects/avogadro2/") + (synopsis "Advanced molecule editor") + (description + "Avogadro 2 is an advanced molecule editor and visualizer designed for use +in computational chemistry, molecular modeling, bioinformatics, materials +science, and related areas. It offers flexible high quality rendering and a +powerful plugin architecture.") + (license license:bsd-3))) + (define-public domainfinder (package (name "domainfinder")