Bug / incompatibility in recent commit
Issue #85
resolved
Commit be2de8249d57d913d497026dd67d147552c24afa introduced an imcompatibility.
I have a calculator I trained in commit 61c77cede69aa88a02d657dda7135d4fb977856f (of June 10) but if I open it with any calculator after commit be2de8249d57d913d497026dd67d147552c24afa I get an error when calling get_potential_energy
:
slim$ python run.py
Traceback (most recent call last):
File "run.py", line 10, in <module>
atoms.get_potential_energy()
File "/home/aap/Dropbox/repositories/ase/ase/atoms.py", line 643, in get_potential_energy
energy = self._calc.get_potential_energy(self)
File "/home/aap/Dropbox/repositories/ase/ase/calculators/calculator.py", line 348, in get_potential_energy
energy = self.get_property('energy', atoms)
File "/home/aap/Dropbox/repositories/ase/ase/calculators/calculator.py", line 387, in get_property
self.calculate(atoms, [name], system_changes)
File "/home/aap/Dropbox/repositories/Amp/amp/__init__.py", line 190, in calculate
calculate_derivatives=False)
File "/home/aap/Dropbox/repositories/Amp/amp/descriptor/gaussian.py", line 157, in calculate_fingerprints
self.fingerprints.calculate_items(images, cores=cores, log=log)
File "/home/aap/Dropbox/repositories/Amp/amp/utilities.py", line 191, in calculate_items
d[key] = self.calc.calculate(images[key], key)
File "/home/aap/Dropbox/repositories/Amp/amp/descriptor/gaussian.py", line 230, in calculate
index, symbol, neighborsymbols, neighborpositions)
File "/home/aap/Dropbox/repositories/Amp/amp/descriptor/gaussian.py", line 269, in get_fingerprint
self.globals.cutoff, Ri, self.fortran)
File "/home/aap/Dropbox/repositories/Amp/amp/descriptor/gaussian.py", line 476, in calculate_G2
ri=Ri)
TypeError: Required argument 'numbers' (pos 1) not found
Or is this intentional to not have compatibility?
Comments (2)
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reporter - changed status to resolved
Verified that this works now.
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I think this is because I changed fortran code, but forgot to change the version. With commit 7e9c5f4, it should now raise an error, asking you to recompile your fortran codes.