vibrational_energies and energy_minimum properties not available for vasp calculator
These properties are not working for the VASP calculator. The message depends on which calculator is written first:
-
Property energy_minimum, vibrational_energies
prints:Invalid key: /pfs/data5/home/kit/scc/an9294/vre-language/examples/tst/tst2/h2o.vm:85:10 --> Property energy_minimum, vibrational_energies ((structure: h2o_opt), (calculator: calc2)) <-- no property "energy_minimum" found for calculator "vasp"
-
Property vibrational_energies, energy_minimum
prints:Invalid key: /pfs/data5/home/kit/scc/an9294/vre-language/examples/tst/tst2/h2o.vm:85:10 --> Property vibrational_energies, energy_minimum ((structure: h2o_opt), (calculator: calc2)) <-- no property "vibrational_energies" found for calculator "vasp"
- A typo in the former properties (e.g.
Property vibrational_energyes, energy_minimum
) will print the following message:Syntax error: /pfs/data5/home/kit/scc/an9294/vre-language/examples/tst/tst2/h2o.vm:85:19 --> Property *vibrationa <-- Expected 'energy_minimum' or 'energy' or 'forces' or 'dipole' or 'stress' or 'charges' or 'magmom' or 'magmoms' or 'vibrational_energies' 'rmsd' or 'rdf_distance' or 'rdf' or 'center_of_mass' or 'radius_of_gyration' or 'moments_of_inertia' or 'trajectory' or '(' or '.' or '[' or '<=' or '>=' or '>' or '<' or '!=' or '==' or 'if' or '^|;|\)|\,|\=|\<|\>|\[' or KeywordAfterID or '**' or '*' or '/' or '+' or '-' or 'for' or 'on' or EOF
So the property is listed amongst the options to calculate, but when actually requested the property is not found.
The issue was found while making changes in branch #259 (closed), but is also present in the master branch.
Can be reproduced by running examples/h2o.vm using texts script -m instant -f h2o.vm
The energy
, dipole
, and forces
properties work as expected.
Edited by Rodrigo Cortes Mejia