Crash when restarting a calculation #4

New Issue

stricot · 2020-11-09T13:48:39+01:00

stricot commented

2020-11-09 13:48:39 +01:00

ORIGINALLY CREATED ON 2020/05/20 12:09:35 CEST (Gogs -> Gitea migration)
The program raises an exception when doing again a successful calculation (see below).
It should load the previous results instead.

=== output ===

'NoneType' object has no attribute 'upper'
'integrals' is ignored since the 'spinpol' global parameter is set to False. Enable spin polarization in the constructor of your Calculator if you want to use this option.
The sample temperature was set, but will be ignored since 'use_debye_model' parameter is False.
The sample Debye temperature was set, but will be ignored since 'use_debye_model' parameter is False.
Traceback (most recent call last):
File "Cu_simple.py", line 30, in
data = calc.get_theta_scan(level='2p3/2')
File "/home/stricot/test_install/msspec_python3/src/msspec/calculator.py", line 865, in get_theta_scan
phi=phi, kinetic_energy=kinetic_energy, data=data)
File "/home/stricot/test_install/msspec_python3/src/msspec/calculator.py", line 641, in _get_scan
self.get_tmatrix()
File "/home/stricot/test_install/msspec_python3/src/msspec/calculator.py", line 482, in get_tmatrix
proto_indices = cluster.get_array('proto_indices')
File "/home/stricot/.virtualenvs/test_install/lib/python3.6/site-packages/ase/atoms.py", line 454, in get_array
return self.arrays[name].copy()
KeyError: 'proto_indices'

***ORIGINALLY CREATED ON 2020/05/20 12:09:35 CEST (Gogs -> Gitea migration)*** The program raises an exception when doing again a successful calculation (see below). It should load the previous results instead. === output === 'NoneType' object has no attribute 'upper' 'integrals' is ignored since the 'spinpol' global parameter is set to False. Enable spin polarization in the constructor of your Calculator if you want to use this option. The sample temperature was set, but will be ignored since 'use_debye_model' parameter is False. The sample Debye temperature was set, but will be ignored since 'use_debye_model' parameter is False. Traceback (most recent call last): File "Cu_simple.py", line 30, in <module> data = calc.get_theta_scan(level='2p3/2') File "/home/stricot/test_install/msspec_python3/src/msspec/calculator.py", line 865, in get_theta_scan phi=phi, kinetic_energy=kinetic_energy, data=data) File "/home/stricot/test_install/msspec_python3/src/msspec/calculator.py", line 641, in _get_scan self.get_tmatrix() File "/home/stricot/test_install/msspec_python3/src/msspec/calculator.py", line 482, in get_tmatrix proto_indices = cluster.get_array('proto_indices') File "/home/stricot/.virtualenvs/test_install/lib/python3.6/site-packages/ase/atoms.py", line 454, in get_array return self.arrays[name].copy() KeyError: 'proto_indices'

stricot added this to the A working version for l Ecole des Houches milestone 2020-11-09 13:48:39 +01:00

stricot added the

bug

label 2020-11-09 13:48:39 +01:00

stricot self-assigned this 2020-11-09 13:48:39 +01:00

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