[ase-users] ASE with easybuild

[Ask Hjorth Larsen]

Am Di., 6. Nov. 2018 um 10:10 Uhr schrieb Jens Jørgen Mortensen <jjmo at dtu.dk
>:

>
> 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)
>

Since ASE does not truly depend on flask, it would be nice that it were
easy to build with easybuild even when those are not present.  I did pip3
download ase, and it gave me:

ASE:
ase-3.16.2-py3-none-any.whl

Our official dependencies (of the development version):

scipy-1.1.0-cp36-cp36m-manylinux1_x86_64.whl
numpy-1.15.4-cp36-cp36m-manylinux1_x86_64.whl

Our official 'recommended' dependencies:

matplotlib-3.0.1-cp36-cp36m-manylinux1_x86_64.whl

Some modules that materialize in spite of not being acknowledged as
dependencies:

Flask-1.0.2-py2.py3-none-any.whl
python_dateutil-2.7.5-py2.py3-none-any.whl
kiwisolver-1.0.1-cp36-cp36m-manylinux1_x86_64.whl
cycler-0.10.0-py2.py3-none-any.whl
pyparsing-2.3.0-py2.py3-none-any.whl
Werkzeug-0.14.1-py2.py3-none-any.whl
Click-7.0-py2.py3-none-any.whl
itsdangerous-1.1.0-py2.py3-none-any.whl
Jinja2-2.10-py2.py3-none-any.whl
six-1.11.0-py2.py3-none-any.whl
setuptools-40.5.0-py2.py3-none-any.whl
MarkupSafe-1.1.0-cp36-cp36m-manylinux1_x86_64.whl

Does that mean that we need all these?

Now, to complete the installation in this specific case, one could probably
download them and ask pip to install them directly.  Assuming that the
system which downloads them is compatible with the one installing them.

If we use pip3 download <thing> to download various things, we can see
which wheels show up alongside them:

numpy
numpy-1.15.4-cp36-cp36m-manylinux1_x86_64.whl

scipy
numpy-1.15.4-cp36-cp36m-manylinux1_x86_64.whl
scipy-1.1.0-cp36-cp36m-manylinux1_x86_64.whl

matplotlib
cycler-0.10.0-py2.py3-none-any.whl
kiwisolver-1.0.1-cp36-cp36m-manylinux1_x86_64.whl
matplotlib-3.0.1-cp36-cp36m-manylinux1_x86_64.whl
numpy-1.15.4-cp36-cp36m-manylinux1_x86_64.whl
pyparsing-2.3.0-py2.py3-none-any.whl
python_dateutil-2.7.5-py2.py3-none-any.whl
setuptools-40.5.0-py2.py3-none-any.whl
six-1.11.0-py2.py3-none-any.whl

flask
Click-7.0-py2.py3-none-any.whl
Flask-1.0.2-py2.py3-none-any.whl
itsdangerous-1.1.0-py2.py3-none-any.whl
Jinja2-2.10-py2.py3-none-any.whl
MarkupSafe-1.1.0-cp36-cp36m-manylinux1_x86_64.whl
Werkzeug-0.14.1-py2.py3-none-any.whl

Now, we definitely want matplotlib for 'non-computational' installations
(desktops) where we have pip, internet and everything, and on those systems
nobody will really mind that it also installs flask.  Easybuild is
typically used for supercomputers though.  So would it be wise to make
these optional with easybuild, or otherwise reduce things a bit for
computational installations?

Best regards
Ask


>
> > Best regards
> > Ask
> >
> > [1] https://wiki.fysik.dtu.dk/ase/install.html
> > _______________________________________________
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> > ase-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
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