The input parser is failing on me in the new validator module when I try to translate = true a molecule to CoM:
Traceback (most recent call last):
File "../install-master/bin/mrchem", line 105, in <module>
main()
File "../install-master/bin/mrchem", line 85, in main
program_dict = {"input": translate_input(user_dict)}
File "/home/stig/src/mrchem/install-master/lib/python/mrchem/api.py", line 49, in translate_input
mol_dict = write_molecule(user_dict, origin)
File "/home/stig/src/mrchem/install-master/lib/python/mrchem/api.py", line 124, in write_molecule
mol = MoleculeValidator(user_dict, origin)
File "/home/stig/src/mrchem/install-master/lib/python/mrchem/validators.py", line 116, in __init__
self.atomic_coords = self.translate_com_to_origin()
File "/home/stig/src/mrchem/install-master/lib/python/mrchem/validators.py", line 318, in translate_com_to_origin
return [masses[i] * (self.atomic_coords[i] - self.origin[i]) / M for i in range(3)]
File "/home/stig/src/mrchem/install-master/lib/python/mrchem/validators.py", line 318, in <listcomp>
return [masses[i] * (self.atomic_coords[i] - self.origin[i]) / M for i in range(3)]
TypeError: unsupported operand type(s) for -: 'list' and 'float'
The input parser is failing on me in the new
validator
module when I try totranslate = true
a molecule to CoM: