[ase-users] ASE with easybuild

[Ask Hjorth Larsen]

It is probably all right that it installs Flask and other things, given
that matplotlib already puts us over the "many" threshold.  I will make
sure to list it as an optional dependency.

Best regards
Ask

Am Fr., 9. Nov. 2018 um 09:56 Uhr schrieb Jakob Schiøtz <
schiotz at fysik.dtu.dk>:

> Eb does not have something similar.  I thing the most sensible is to
> follow JJ an Asks first impression and leave out sphinx.
>
> Jakob
>
> Sent from my phone
>
> On 9 Nov 2018, at 09.20, Jens Jørgen Mortensen <jensj at fysik.dtu.dk> wrote:
>
> 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>:
>
>> 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> 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
>> >> _______________________________________________
>> >> ase-users mailing list
>> >> ase-users at listserv.fysik.dtu.dk
>> >> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>> > _______________________________________________
>> > ase-users mailing list
>> > ase-users at listserv.fysik.dtu.dk
>> > https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>
>> --
>> 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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