vossjo
commented
1 year ago The ase-espresso package has not been fully ported to python 3 (I know there are some forks of this repository who have partially ported ase-espresso to python 3). I recommend switching to the official espresso calculator included with ase.
Dear all,
I have a question of NEBEspresso. When I run a example, I have an error : NotImplementedError: Interactive NEB is not supported. Could you please provide me with a solution or advice?
System information: Python version:'3.8.12 | packaged by conda-forge | (default, Oct 12 2021, 21:59:51) \n[GCC 9.4.0]' ase-espresso : '0.3.4'
input
Optimise molecule.
initial = molecule('C2H6') initial.calc = EMT() relax = QuasiNewton(initial,logfile=None) relax.run(fmax=0.05)
Create final state.
final = initial.copy() final.positions[2:5] = initial.positions[[3, 4, 2]]
Generate blank images.
images = [initial] for i in range(9): images.append(initial.copy()) for image in images: image.calc = EMT() images.append(final)
Run linear interpolation.
neb = NEBEspresso(images) neb.interpolate('idpp')
output
NotImplementedError Traceback (most recent call last) Cell In[7], line 26 23 images.append(final) 25 # Run linear interpolation. ---> 26 neb = NEBEspresso(images) 27 neb.interpolate('idpp')
File ~/miniforge3/envs/catalyst/lib/python3.8/site-packages/espresso/nebespresso.py:47, in NEBEspresso.init(self, images, site, outprefix, neb_kwargs) 43 def init(self, images, site=None, outprefix="neb", neb_kwargs): 45 super().init(images, **neb_kwargs) ---> 47 self.site = site 48 self.outprefix = outprefix 49 self.jobs = []
File ~/miniforge3/envs/catalyst/lib/python3.8/site-packages/espresso/nebespresso.py:61, in NEBEspresso.site(self, value) 59 self._site = SiteConfig.check_scheduler() 60 if self._site.scheduler is None: ---> 61 raise NotImplementedError("Interactive NEB is not supported") 62 else: 63 self._site = value
NotImplementedError: Interactive NEB is not supported