libatoms / quippy-wheels Goto Github PK
View Code? Open in Web Editor NEWBuild PyPI wheels for quippy
License: GNU General Public License v3.0
Build PyPI wheels for quippy
License: GNU General Public License v3.0
I just tried to install from the pypi test server i.e. pip install -i https://test.pypi.org/simple/ quippy-ase
, and when I try to run gap_fit
, just to see if it chokes on libraries or something, I get the following, which looks like maybe the wrapping or argv is broken.
bernstei@Noams-MacBook-Pro ~ % gap_fit -help
libAtoms::Hello World: 02/06/2021 13:51:16
libAtoms::Hello World: git version https://github.com/libAtoms/QUIP,cd51461f0-dirty
libAtoms::Hello World: QUIP_ARCH darwin_x86_64_gfortran_openmp
libAtoms::Hello World: compiled on Jun 1 2021 at 19:53:04
libAtoms::Hello World: OpenMP parallelisation with 4 threads
WARNING: libAtoms::Hello World: environment variable OMP_STACKSIZE not set explicitly. The default value - system and compiler dependent - may be too small for some applications.
libAtoms::Hello World: Random Seed = 49876732
libAtoms::Hello World: global verbosity = 0
Calls to system_timer will do nothing by default
param_read_line: unknown key /Users/bernstei/Library/Python/3.8/bin/gap_fit
gap_fit
SYSTEM ABORT: Exit: Mandatory argument(s) missing...
When doing the following, using Quippy (installed via pip install quippy-ase), and ASE 3.21.2b1:
from quippy.potential import Potential
from ase.io import read
atoms_gap = read('S8Ring.cif') # an 8-membered sulphur ring
atoms_gap.calc = Potential(param_filename='GAP.xml') # a potential I trained previously
atoms_gap.get_potential_energy()
I get this warning:
OpenBLAS Warning : Detect OpenMP Loop and this application may hang. Please rebuild the library with USE_OPENMP=1 option.
Although, so far I did not find any consequences of ignoring it.
Warm regards,
Vlad
I was having trouble with
$ pip install quippy-ase
ERROR: Could not find a version that satisfies the requirement quippy-ase (from versions: none)
ERROR: No matching distribution found for quippy-ase
but I think it's just that I was using python version 3.10
. It works for me with 3.8
and 3.9
.
Possible ways to do this:
_quippy.so
with LAMMPS instead of libquip.a
libquip.a
to the Python wheelsA declarative, efficient, and flexible JavaScript library for building user interfaces.
๐ Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. ๐๐๐
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google โค๏ธ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.