example fails on local machine
The Si2 example is failing on a machine. The error seems to be with the pseudo potential, node of pk=93 is from this: OTFGData(otfg_entry="Si 3|1.8|5|6|7|30:31:32")
If I find the directory on /scratch and run castep manually with castep.mpi aiida
then the calculation completes with no issue.
Inspecting the .cell file, the pseudopotential is written in it:
OTFGData(otfg_entry="Si 3|1.8|5|6|7|30:31:32")
The process info is here:
[tks32@login-e-12 .aiida]$ verdi process show 98
Property Value
----------- ----------------------------------------------------------------------------------------------------------------------------------------------------
type CastepCalculation
state Excepted <Traceback (most recent call last):
File "/home/tks32/.conda/envs/aiida-test/lib/python3.8/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 78, in do_upload
calc_info = process.presubmit(folder)
File "/home/tks32/.conda/envs/aiida-test/lib/python3.8/site-packages/aiida/engine/processes/calcjobs/calcjob.py", line 314, in presubmit
calc_info = self.prepare_for_submission(folder)
File "/home/tks32/.conda/envs/aiida-test/lib/python3.8/site-packages/aiida_castep/calculations/castep.py", line 168, in prepare_for_submission
self.prepare_inputs()
File "/home/tks32/.conda/envs/aiida-test/lib/python3.8/site-packages/aiida_castep/calculations/inpgen.py", line 81, in prepare_inputs
self._prepare_cell_file()
File "/home/tks32/.conda/envs/aiida-test/lib/python3.8/site-packages/aiida_castep/calculations/inpgen.py", line 230, in _prepare_cell_file
self._prepare_pseudo_potentials()
File "/home/tks32/.conda/envs/aiida-test/lib/python3.8/site-packages/aiida_castep/calculations/inpgen.py", line 274, in _prepare_pseudo_potentials
raise InputValidationError(
aiida.common.exceptions.InputValidationError: Unkonwn node as pseudo: uuid: b4fc1df6-63cb-4065-8c2f-381756dd70b9 (pk: 93)
The above exception was the direct cause of the following exception:
aiida.engine.processes.calcjobs.tasks.PreSubmitException: exception occurred in presubmit call
>
pk 98
uuid 32dbd508-958d-4cc7-b640-01f84ffc1bfb
label Si SINGLEPOINT
description A Example CASTEP calculation for silicon
ctime 2020-05-22 14:50:34.696048+00:00
mtime 2020-05-22 14:50:36.451542+00:00
computer [3] localhost
Inputs PK Type
---------- ---- -------------
pseudos
Si 93 OTFGData
code 97 Code
kpoints 96 KpointsData
parameters 95 Dict
structure 94 StructureData
Log messages
---------------------------------------------
There are 1 log messages for this calculation
Run 'verdi process report 98' to see them