AMML stress property not found for calculator vasp
Including the stress
property in a Property
parameter returns the following error:
File "/hkfs/home/project/hk-project-consulting/an9294/python_VirtEnvs/vrel-mstr/lib/python3.9/site-packages/virtmat/language/utilities/amml.py", line 544, in get_ase_property
raise PropertyError(msg) # not covered
virtmat.language.utilities.errors.PropertyError: no property "stress" found for calculator "vasp"
The setup of the vasp calculator is as follows:
calc = Calculator vasp == 6.4.3 (
(algo: 'Fast'),
(ediff: 1e-06) [electron_volt],
(ediffg: -0.005) [electron_volt / angstrom],
(ibrion: 2),
(isif: 2),
(ismear: 1),
(ispin: 2),
(lcharg: false),
(lwave: false),
(nelmin: 8),
(nsw: 1000),
(potim: 0.2),
(sigma: 0.2) [electron_volt],
(xc: 'pbe'),
(kpts: [3, 3, 3]),
(prec: 'Normal'),
(encut: 300) [electron_volt]),
task: local minimum
The Property
parameter employed is:
prop_en = Property energy, stress ((structure: geom_pd27), (calculator: calc))
The model was executed+evaluated using in interactive-session mode:
~$>texts session -w -r -f pd27_stress-tst.vm
The VASP calculation seems to be completed successfully, but the the interpreter somehow realizes that the property is not found. In this case the session does not crash.
Similarly, a print(prop_en.stress)
statement in the same model script results cuases a much earlier crash and this other error message:
Type error: /hkfs/work/workspace/scratch/an9294-palm-project-testing/PALM-H_uptake_tsts/mod_tst/tst2/pd27_stress-tst.vm:34:7 --> prop_en.stress <--
could not find DType for type: AMMLProperty, basetype: None, id_: stress