multiplicity parameter of Turbomole calculator should not require units
A turbomole calculator, set up according to the example from vre-language/examples/h2o_tm.vm
, would look similar to:
calc1 = Calculator turbomole (
(task: 'optimize'),
('total charge': 0),
(multiplicity: 1),
('use dft': true),
('use resolution of identity': true)
)
This currently produces the following error message when a model is run employing such calculator
raise TextXError(str(err), **loc, context=con) from err
textx.exceptions.TextXError: /home/my_path/tst-turbomole/tst-h2o_tm.vm:26:9: multiplicity not defined => 'Calculator turbomole (
(task: 'frequencies'),
('total charge': 0),
(multiplicity: 1),
('use dft': true),
('use resolution of identity': true)
)'
A strange workaround is possible by adding dimensionless
units to the multiplicity
property, like so:
calc1 = Calculator turbomole (
(task: 'optimize'),
('total charge': 0),
(multiplicity: 1[dimensionless]),
('use dft': true),
('use resolution of identity': true)
)
With this fix the model runs without problems.
As far as I understand, [dimensionless]
is assumed whenever units are not explicitly employed, so having to add [dimensionless]
units to multiplicity does not make much sense.
For reproducibility, a test sample script is attached to this issutst-h2o_tm.vm:
Edited by Rodrigo Cortes Mejia