hezhengda
commented
3 years ago This seems to be a version problem (I'm using the release version of 3.2.1).
After git clone path_repository and pip3 install -e ., now it's working fine.
The correct input structure for PwRelaxWorkChain is:
{'base': {'pw': {'code': <Code: Remote code 'xxxx' on xxxx, pk: 2959, uuid: 6362159c-a662-4822-ab55-4185919685b1>,
'pseudos': {'Pt': <UpfData: uuid: af798a12-434e-4232-b4a6-2f26d94e19a4 (unstored)>},
'parameters': <Dict: uuid: 214b65e7-6b3f-4070-af25-33ae7f87b7e2 (unstored)>,
'settings': <Dict: uuid: b46b6f29-2f14-41eb-95da-c1b51bb917e5 (unstored)>,
'metadata': {'label': 'RelaxWorkChain_Trial_1',
'description': 'Trial on the PwRelaxWorkChain',
'options': {'resources': {'num_machines': 4},
'max_wallclock_seconds': 86400,
'account': 'xxxxx',
'scheduler_stderr': 'stderr',
'scheduler_stdout': 'stdout',
'queue_name': 'xxxxx'}}},
'kpoints': <KpointsData: uuid: e9c859de-2b59-495e-8434-4419f1469b61 (unstored)>},
'base_final_scf': {'pw': {'code': <Code: Remote code 'xxxxx' on xxxxxx, pk: 2959, uuid: 6362159c-a662-4822-ab55-4185919685b1>,
'pseudos': {'Pt': <UpfData: uuid: af798a12-434e-4232-b4a6-2f26d94e19a4 (unstored)>},
'parameters': <Dict: uuid: 214b65e7-6b3f-4070-af25-33ae7f87b7e2 (unstored)>,
'settings': <Dict: uuid: b46b6f29-2f14-41eb-95da-c1b51bb917e5 (unstored)>,
'metadata': {'label': 'RelaxWorkChain_Trial_1',
'description': 'Trial on the PwRelaxWorkChain',
'options': {'resources': {'num_machines': 4},
'max_wallclock_seconds': 86400,
'account': 'xxxxxxx',
'scheduler_stderr': 'stderr',
'scheduler_stdout': 'stdout',
'queue_name': 'xxxxxxxx'}}},
'kpoints': <KpointsData: uuid: e9c859de-2b59-495e-8434-4419f1469b61 (unstored)>},
'structure': <StructureData: uuid: 7ad21fbf-b365-4e98-84c9-f1ba381cbca1 (unstored)>,
'relaxation_scheme': <Str: uuid: 304b9879-566a-4722-8896-dff8b3965520 (unstored) value: vc-relax>,
'relax_type': <Str: uuid: e267c892-8879-429f-ac64-e22f3a2ce59d (unstored) value: atoms_cell>,
'meta_convergence': <Bool: uuid: 4828f715-7d2a-40c2-9485-76a88542f401 (unstored) value: True>,
'max_meta_convergence_iterations': <Int: uuid: 60644408-7387-4c8d-8b27-246b21ce0498 (unstored) value: 5>,
'volume_convergence': <Float: uuid: 1f98d295-1cca-4c3f-b81f-1363fac4a90c (unstored) value: 0.01>,
'clean_workdir': <Bool: uuid: 712d402d-167f-4137-9e46-23944aad76b5 (unstored) value: True>}I also wrote an input generator for the PwCalculation, PwBaseWorkChain and PwRelaxWorkChain, if you want to take a look and use it, you can go and have a look: https://github.com/hezhengda/hzdplugins/blob/master/hzdplugins/aiidaplugins/inputgenerator.py
The code for using the inputgenerator is given below (the results is the above dictionary, but the value you can set your own):
from hzdplugins.aiidaplugins.inputgenerator import PwBaseWorkChainInputGenerator
from hzdplugins.aiidaplugins.inputgenerator import PwCalculationInputGenerator
from hzdplugins.aiidaplugins.inputgenerator import PwRelaxWorkChainInputGenerator
inputPwCalc = PwCalculationInputGenerator(
code=code,
structure=Pt_bulk,
pseudos=pseudos,
parameters = param,
settings=settings_dict,
metadata=metadata,
kpoints=kpts
)
inputPwBaseWC = PwBaseWorkChainInputGenerator(
pw=inputPwCalc,
kpoints=kpts,
clean_workdir=True
)
inputPwBaseWC_finalscf = PwBaseWorkChainInputGenerator(
pw=inputPwCalc,
kpoints=kpts,
clean_workdir=True
)
inputPwRelaxWC = PwRelaxWorkChainInputGenerator(
base=inputPwBaseWC,
base_final_scf=inputPwBaseWC_finalscf,
structure=Pt_bulk,
relaxation_scheme='vc-relax',
relax_type='atoms_cell',
meta_convergence=True,
max_meta_convergence_iterations=5,
volume_convergence=0.01,
clean_workdir=True,
)
inputs = inputPwRelaxWC.outputdict() # outputdict() is a method for all InputGenerator classes.Also the package is documented in: https://hzdplugins.readthedocs.io/en/latest/aiidaplugins.html#module-hzdplugins.aiidaplugins.inputgenerator if you want more detailed information.
Pros: The auto-completion can help you remember which parameters are needed for each simulation, since the input file can become larger when your workflow becomes more complex, so it's very important to combine different generators together, as shown in the above.
Cons: Needs to write it manually, depend on how the WorkChain is established, could be nicer if the InputGenerator can be used as a class method in the WorkChain class (or automatically generated from the self.input dictionary).
sphuber
Dear AIida developers,
I tried to use the
PwRelaxWorkChainin aiida-quantumespresso, and I found that if in input dictionary when I definebase_final_scf,relaxation_schemeandrelax_type, then usesubmit(PwRelaxWorkChain, **inputs), it will give me an error:After get rid of all three values in the input dictionary, it works.
Is this a bug? Or I might do something wrong?
My input dictionary is: