[ase-users] ASE with easybuild

[Joaquim Jornet Somoza]

Dear Ask,

Kenneth Boegel from Easybuild created a new easyconfig file for ASE to
allow off-line installation (first...one have to download the dependencies
using --fetch options)
Look on :
https://github.com/easybuilders/easybuild-easyconfigs/pull/7139

Best
quim

Missatge de Ask Hjorth Larsen <asklarsen at gmail.com> del dia dc., 7 de nov.
2018 a les 21:41:

>
>
> 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
>> > _______________________________________________
>> > ase-users mailing list
>> > ase-users at listserv.fysik.dtu.dk
>> > https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>
>

-- 
----------------------------------------------------------------------------------------------------------------------------------------
Dr. Joaquim Jornet Somoza
Postdoctoral Researcher                      email:
j.jornet.somoza at gmail.com       tel:     0034 650 73 48 91
Theory Department
The Max Planck Institute for the Structure and Dynamics of Matter (MPSD)
Bldg. 99 (CFEL)
Luruper Chaussee 149
22761 Hamburg

Nano-Bio Spectroscopy group
Departamento de Física de Materiales
Universidad del País Vasco (UPV/EHU)
Donostia-San Sebastián, Gipuzkoa, Spain
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