libatoms / quippy-wheels Goto Github PK

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...   

$ 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

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()