[ase-users] ASE with easybuild

[Jens Jørgen Mortensen]

On 11/9/18 2:07 AM, Ask Hjorth Larsen wrote:
> Hi,
>
> Am Do., 8. Nov. 2018 um 20:54 Uhr schrieb Jakob Schiøtz 
> <schiotz at fysik.dtu.dk <mailto:schiotz at fysik.dtu.dk>>:
>
>     Hi,
>
>     This has been mentioned on the EasyBuild mailing list, there is
>     already a pull request for a version of the ASE easybuild file
>     doing it right (I was making one, too, but it seems to be the same
>     solution).
>
>     ASE will be installed with flask and four or five other modules as
>     a “bundle”.  Then everything will be downloaded during the
>     download phase and not during the installation phase.
>
>     An alternative would of course be to patch the setup.py file to
>     remove the flask dependency, but that seems more fragile.
>
>     I am also considering adding sphinx and the sphinx theme to the
>     easybuild file, to facilitate working on the documentation.  Do
>     you think that is a good idea?
>
>
> Hmmm.  I am not a good judge of easybuild stuff, but is it not a 
> little bit too specialized?  The docs dependencies are not so 
> difficult to install that we need a to include them in the standard 
> distribution packages.  Although one could well provide an alternative 
> package called ase-dev which goes the full Monty.


We currently have these two lines in our setuptools.setup() function:


install_requires=['numpy', 'scipy', 'matplotlib', 'flask'],
extras_require={'docs': ['sphinx', 'sphinx_rtd_theme', 'pillow']},


I believe that "pip install ase[docs]" will pull in the extra stuff.  We 
could arrange things so that we have a basic ASE (numpy+scipy) and a 
couple of extras: dev, desktop, docs, ...


I don't know if EB has something similar.


Jens Jørgen


>
> Best regards
> Ask
>
>
>     Jakob
>
>
>     > On 6 Nov 2018, at 10:05, Jens Jørgen Mortensen via ase-users
>     <ase-users at listserv.fysik.dtu.dk
>     <mailto:ase-users at listserv.fysik.dtu.dk>> wrote:
>     >
>     >
>     > On 11/5/18 4:34 PM, Ask Hjorth Larsen via ase-users wrote:
>     >> Hi,
>     >>
>     >> Joaquim (CC) reports that it is bothersome to install ASE with
>     >> easybuild on a computer which does not have a full internet
>     >> connection.  Something about the 'flask' requirement.
>     >>
>     >> Flask is not a dependency of ASE [1], so this is surprising.  Same
>     >> goes for Werkzeug, ItsDangerous and perhaps a few other things.
>     >>
>     >> Does anyone know what those libraries do and how to complete the
>     >> installation without them?
>     >
>     >
>     > Flask is for browsing an ASE database using a web-browser:
>     >
>     >
>     >
>     https://wiki.fysik.dtu.dk/ase/ase/db/db.html#browse-database-with-your-web-browser
>     >
>     >
>     > Jens Jørgen (not an easybuild expert)
>     >
>     >
>     >> Best regards
>     >> Ask
>     >>
>     >> [1] https://wiki.fysik.dtu.dk/ase/install.html
>     >> _______________________________________________
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>     >> ase-users at listserv.fysik.dtu.dk
>     <mailto:ase-users at listserv.fysik.dtu.dk>
>     >> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
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>
>     --
>     Jakob Schiøtz, professor, Ph.D.
>     Department of Physics
>     Technical University of Denmark
>     DK-2800 Kongens Lyngby, Denmark
>     http://www.fysik.dtu.dk/~schiotz/
>
>
>
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