[ase-users] ASE with easybuild

[Jakob Schiøtz]

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<mailto: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<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
>> _______________________________________________
>> ase-users mailing list
>> ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>
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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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