[ase-users] ASAP version 3.10.0 released.

[Jakob Schiøtz]

Dear Oscar,

I CC this to the mailing list in case other people have the same problem.

I do not think that anybody has installed Asap on a Windows machine for many years.  I have never tried it myself, but a few years ago somebody at QuantumWise submitted patches that made it work on Windows.  It may or may not still work, but it probably requires somebody who understands how to build software on Windows, and I don’t :-(

The problem you see seems to be related to the C compiler.  To install Asap you need a C compiler, that is not normally part of Windows.  I *think* that there are free C compilers available, but I am not sure.  And I am not sure if it will help you.  Asap is usually compiled with the same C compiler that was used to compile Python itself, and asks Python about the name of the compiler by querying a dictionary of configuration variables.  It looks like Anaconda does not report its C compiler.

I would like to be able to support Asap on Windows, but my lack of Windows expertise makes it unlikely to happen.  Maybe somebody else on the mailing list has experience with this (or maybe somebody has made GPAW run on Windows and would like to share his/her expertise).

Best regards

Jakob




> On 5 Apr 2017, at 2:20, Oscar Xavier Guerrero <oscarxavier.ox at gmail.com> wrote:
> 
> Hello,
> 
> Tried to install asap3 on my work Windows computer (anaconda, python 3.6) and got errors
> 
> with pip:
> Command "python setup.py egg_info" failed with error code 1 in ...
> 
> when installing manually:
> WARNING: No MPI compiler 'mpicc': Not building parallel version.
> Recording version info into VersionInfo_autogen                 
> Traceback (most recent call last):                              
>   File "setup.py", line 354, in <module>                        
>     print("  CC =", cfgDict['CC'])                              
> KeyError: 'CC'                                                  
> 
> What should I do to be able to use ASAP?
> 
> Thank you
> 
> 
> 2016-10-26 10:31 GMT-05:00 Oscar Xavier Guerrero <oscarxavier.ox at gmail.com>:
> Hello,
> 
> Your examples are still in Python2 format (print function). After fixing that I ran the first 3 examples perfectly without the visual part (got error with pygtk).
> On the Creating a dislocation in the slab I got:
> ImportError: No module named 'asap3.detup'
> 
> 
> Regards
> 
> 
> 
> 2016-10-26 9:14 GMT-05:00 Jakob Schiøtz via ase-users <ase-users at listserv.fysik.dtu.dk>:
> Dear all,
> 
> I have released a new version of Asap today - version 3.10.0.
> 
> Asap is a calculator for doing large-scale molecular dynamics.  It supports a number of interatomic potentials, in particular Effective Medium Theory.  Asap also extends ASE to handle multi-million-atom simulation where you need to distribute the atoms among the processors.
> 
> The main new features of Asap 3.10.0 are
> 
> * Much easier installation: just to 'pip install —user asap3’.  Previously, installing Asap was a black art.
> 
> * Asap now supports Python 3.  Python 2.6 and 2.7 are still supported, but who knows for how much longer...
> 
> * A large number of small improvement, the largest is probably the inclusion of Polyhedral Template Matching for analysing crystal structures of large materials simulations.
> 
> 
> CAVEATS:
> 
> This is the first version supporting Python 3.  There may be interesting bugs I have not yet found.
> 
> This is the first version being installable as a civilised Python package.  There may be platforms where this does not work, and I would appreciate your feedback.
> 
> OpenKIM.org support is not compiled in when installing with pip - and currently only works with Python 2.
> 
> The same goes for OpenMP parallelization (which is kind of flaky anyway).  The “normal” MPI parallelization works well, and is enabled if MPI is installed, regardless of Python version and installation method.
> 
> These points will be addressed in future release.
> 
> 
> LINKS:
> 
> Asap main page: https://wiki.fysik.dtu.dk/asap/asap
> Installation instructions: https://wiki.fysik.dtu.dk/asap/Installation
> 
> 
> Best regards
> 
> Jakob
> 
> 
> --
> 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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> 
> 

--
Jakob Schiøtz, professor, Ph.D.
Department of Physics
Technical University of Denmark
DK-2800 Kongens Lyngby, Denmark
http://www.fysik.dtu.dk/~schiotz/