birchmurnaghan type not recognized in eos algorithm
A model with eos: 'birchmurnaghan'
as parameter type for the Equation of State algorith object causes the following error:
~>$ texts session -l /home/hk-project-p0022384/an9294/.fireworks/PALM-proj_rcm.yaml -u 3f56a01e962645ef80810c3e2245c2c3
Resource configuration /home/hk-project-p0022384/an9294/.fireworks/res_config.yaml exists.
Value error: None:22:25 --> (eos: 'birchmurnaghan') <--
Parameter "eos" should be one of ['sjeos', 'taylor', 'murnaghan', 'birch', 'birchmurnaghanpouriertarantola', 'vinet', 'antonschmidt', 'p3'] but is birchmurnaghan
The problem seems to be within the definition of the parameters of the EquationOfState algorithm in the file src/virtmat/language/utilities/ase_params.py
.
The eos
type is defined in lines 648-651:
'eos': {
'default': 'sjeos',
'choices': ['sjeos', 'taylor', 'murnaghan', 'birch', 'birchmurnaghan'
'pouriertarantola', 'vinet', 'antonschmidt', 'p3'],
There is a missing comma between the birchmurnaghan
and pouriertarantola
.
Thus the strings are not separated and are taken as one single option, causing the issue.