I am following this below step. Please guide me to run a test 2. we facing issue in upload sssp archieve and change a script line accordingly. Please provide command for this. The above command we cant able to perform.
(aiida) x0144578@dcalph075:~/test_aiida$ aiida-pseudo install sssp --download-only
Report: downloading patch versions information… [FAILED]
Critical: (‘Connection aborted.’, ConnectionResetError(104, ‘Connection reset by peer’))
(aiida) x0144578@dcalph075:~/test_aiida$ ls -ltr
total 99040
-rwx------ 1 x0144578 hpcusers 1691876 Jan 3 01:45 Si.pbe-n-kjpaw_psl.1.0.0.UPF
-rwx------ 1 x0144578 hpcusers 746 Jan 3 01:55 Si.cif
-rwxr-xr-x 1 x0144578 hpcusers 2360 Jan 8 07:06 scf_calcjob.py
-rwxr-xr-x 1 x0144578 hpcusers 18114 Jan 16 05:42 metadata.json
-rwxr-xr-x 1 x0144578 hpcusers 38814119 Jan 16 05:43 archive.tar.gz
-rwx------ 1 x0144578 hpcusers 60464715 Jan 17 12:53 SSSP_1.3.0_PBEsol_efficiency.tar.gz
(aiida) x0144578@dcalph078:~$ aiida-pseudo install sssp --from-download archive.tar.gz
Critical: archive archive.tar.gz did not contain required file archive.tar.gz
we are getting fail to upload this tar file.we can able to upload as below way.
(aiida) x0144578@dcalph075:~/test_aiida$ aiida-pseudo install family archive.tar.gz sssp -P pseudo.upf
Report: unpacking archive and parsing pseudos… [OK]
Success: installed sssp containing 85 pseudopotentials
2024-01-18 07:20:42.374 PST [42388] LOG: unexpected EOF on client connection with an open transaction
(aiida) x0144578@dcalph075:~/test_aiida$ verdi plugin list aiida.data | grep pseudo
- pseudo
- pseudo.jthxml
- pseudo.psf
- pseudo.psml
- pseudo.psp8
- pseudo.upf
- pseudo.vps
(aiida) x0144578@dcalph075:~/test_aiida$ verdi plugin list aiida.groups | grep pseudo.family
- pseudo.family
- pseudo.family.cutoffs
- pseudo.family.pseudo_dojo
- pseudo.family.sssp
Test1: By uploading upf file using command:verdi data core.upf import, we can run sample test.
Select structure
structure=orm.load_node(8)
scf_builder.structure=structure
Select pseudopotentials
##pseudos={‘Si’ : orm.load_node(1997)}
pseudos={‘Si’ : orm.load_node(7)}
scf_builder.pseudos=pseudos
Test2: we are failing with error for this workchain sample run.
Select structure
structure=orm.load_node(250)
#relax_builder.structure=structure
Select pseudopotentials
pseudo_family = orm.load_group(‘sssp’)
pseudos = pseudo_family.get_pseudos(structure=structure)
#relax_builder.pseudos=pseudos
(aiida) x0144578@dcalph075:~/test_aiida$ verdi run workchain.py
Traceback (most recent call last):
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/aiida/orm/utils/loaders.py”, line 407, in load_entity
entity = builder.one()[0]
^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/aiida/orm/querybuilder.py”, line 1129, in one
raise NotExistent(‘No result was found’)
aiida.common.exceptions.NotExistent: No result was found
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File “/user/x0144578/.conda/envs/aiida/bin/verdi”, line 10, in
sys.exit(verdi())
^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/click/core.py”, line 1157, in call
return self.main(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/click/core.py”, line 1078, in main
rv = self.invoke(ctx)
^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/click/core.py”, line 1688, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/click/core.py”, line 1434, in invoke
return ctx.invoke(self.callback, **ctx.params)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/click/core.py”, line 783, in invoke
return __callback(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/aiida/cmdline/utils/decorators.py”, line 73, in wrapper
return wrapped(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/aiida/cmdline/commands/cmd_run.py”, line 115, in run
exec(compile(handle.read(), str(filepath), ‘exec’, dont_inherit=True), globals_dict) # pylint: disable=exec-used
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “workchain.py”, line 19, in
pseudo_family = orm.load_group(‘SSSP/1.1/PBE/efficiency’)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/aiida/orm/utils/loaders.py”, line 177, in load_group
return load_entity(
^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/aiida/orm/utils/loaders.py”, line 88, in load_entity
return entity_loader.load_entity(
^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/aiida/orm/utils/loaders.py”, line 413, in load_entity
raise NotExistent(error)
aiida.common.exceptions.NotExistent: no Group found with LABEL<SSSP/1.1/PBE/efficiency>: No result was found
2024-01-23 13:03:17.878 PST [22561] LOG: unexpected EOF on client connection with an open transaction
(aiida) x0144578@dcalph075:~/test_aiida$ vi scf_calcjob.py
(aiida) x0144578@dcalph075:~/test_aiida$ verdi run workchain.py
Traceback (most recent call last):
File “/user/x0144578/.conda/envs/aiida/bin/verdi”, line 10, in
sys.exit(verdi())
^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/click/core.py”, line 1157, in call
return self.main(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/click/core.py”, line 1078, in main
rv = self.invoke(ctx)
^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/click/core.py”, line 1688, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/click/core.py”, line 1434, in invoke
return ctx.invoke(self.callback, **ctx.params)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/click/core.py”, line 783, in invoke
return __callback(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/aiida/cmdline/utils/decorators.py”, line 73, in wrapper
return wrapped(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/aiida/cmdline/commands/cmd_run.py”, line 115, in run
exec(compile(handle.read(), str(filepath), ‘exec’, dont_inherit=True), globals_dict) # pylint: disable=exec-used
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “workchain.py”, line 23, in
scf_builder.pseudos=pseudos
^^^^^^^^^^^
NameError: name ‘scf_builder’ is not defined
2024-01-23 13:05:43.885 PST [23136] LOG: unexpected EOF on client connection with an open transaction
(aiida) x0144578@dcalph075:~/test_aiida$ vi scf_calcjob.py
(aiida) x0144578@dcalph075:~/test_aiida$ vi workchain.py
(aiida) x0144578@dcalph075:~/test_aiida$ vi scf_calcjob.py
(aiida) x0144578@dcalph075:~/test_aiida$ verdi run workchain.py
Traceback (most recent call last):
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/aiida_quantumespresso/workflows/pw/base.py”, line 161, in get_builder_from_protocol
pseudo_family = orm.QueryBuilder().append(pseudo_set, filters={‘label’: pseudo_family}).one()[0]
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/aiida/orm/querybuilder.py”, line 1129, in one
raise NotExistent(‘No result was found’)
aiida.common.exceptions.NotExistent: No result was found
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File “/user/x0144578/.conda/envs/aiida/bin/verdi”, line 10, in
sys.exit(verdi())
^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/click/core.py”, line 1157, in call
return self.main(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/click/core.py”, line 1078, in main
rv = self.invoke(ctx)
^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/click/core.py”, line 1688, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/click/core.py”, line 1434, in invoke
return ctx.invoke(self.callback, **ctx.params)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/click/core.py”, line 783, in invoke
return __callback(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/aiida/cmdline/utils/decorators.py”, line 73, in wrapper
return wrapped(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/aiida/cmdline/commands/cmd_run.py”, line 115, in run
exec(compile(handle.read(), str(filepath), ‘exec’, dont_inherit=True), globals_dict) # pylint: disable=exec-used
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “workchain.py”, line 100, in
bands_builder = PwBandsWorkChain.get_builder_from_protocol(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/aiida_quantumespresso/workflows/pw/bands.py”, line 139, in get_builder_from_protocol
relax = PwRelaxWorkChain.get_builder_from_protocol(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/aiida_quantumespresso/workflows/pw/relax.py”, line 109, in get_builder_from_protocol
base = PwBaseWorkChain.get_builder_from_protocol(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/user/x0144578/.conda/envs/aiida/lib/python3.11/site-packages/aiida_quantumespresso/workflows/pw/base.py”, line 163, in get_builder_from_protocol
raise ValueError(
ValueError: required pseudo family SSSP/1.2/PBEsol/efficiency is not installed. Please use aiida-pseudo install toinstall it.
2024-01-23 13:11:07.202 PST [24493] LOG: unexpected EOF on client connection with an open transaction
Please guide or suggest some way to load SSSP/1.2/PBEsol/efficiency file.So we can run the test2.