AiiDA workflows for automatically creating first-principles based tight-binding models.
Home Page: https://aiida-tbextraction.readthedocs.io
License: Apache License 2.0
This is a plugin for the AiiDA framework which allows for creating tight-binding models from first-principles calculations.
Documentation: https://aiida-tbextraction.readthedocs.io
Hi,
I came across with a problem of installing aiida-tbextraction: After installing aiida using conda channel, I used both "pip install aiida-tbextraction" and "python -m pip install aiida-tbextraction" to install this plugin code for aiida. Unfortunately, it was failed with the error message as shown in the attached picture:
Could you indicate me something concerning how to figure out this installation problem ? Thanks.
Best,
Leon
Same applies for the examples.
Currently untested, and most likely broken.
When splitting pw2wannier90 calculations, the "collection" of files into a single output directory is currently done within the workchain directly. As a result, caching from a calculation whose remote directory has been deleted doesn't work, because the collection would have to be repeated.
Instead, we can wrap it in a calcfunction that takes the RemoteData nodes and all necessary indices as input.
An interrupted QE calculation still may produce a (partial) output_band output. TODO: Check if #15 already catches this, and otherwise add an explicit check that the created output_band has the same number of k-points as the input path.
Line 24 in 0bf6d19
I guess either add a version selector or remove the dependency entirely and depend only on the other plugins.
Dear all,
I faced a problem while I run the example script included in aiida-tbextraction.
The error message is following.
From verdi process show 1560
Property Value
----------- --------------------------------------------------------
type SymmetrizeCalculation
state Finished [300] The output model HDF5 file was not found.
pk 1560
uuid 20435e24-5d32-4c40-a3db-c9894551427c
label
description
ctime 2021-10-01 01:24:22.998931+00:00
mtime 2021-10-01 01:24:55.780517+00:00
computer [4] localhost
Inputs PK Type
---------- ---- --------------
code 1145 Code
symmetries 1431 SinglefileData
tb_model 1557 SinglefileData
Outputs PK Type
------------- ---- ----------
remote_folder 1562 RemoteData
retrieved 1582 FolderData
Caller PK Type
-------- ---- -----------------------
CALL 1509 TightBindingCalculation
Log messages
---------------------------------------------
There are 1 log messages for this calculation
Run 'verdi process report 1560' to see them
From verdi process report 1560
*** 1560: None
*** (empty scheduler output file)
*** Scheduler errors:
Traceback (most recent call last):
File "/home/user3/minkyu/.local/bin/tbmodels", line 8, in <module>
sys.exit(cli())
File "/home/user3/minkyu/anaconda3/lib/python3.8/site-packages/click/core.py", line 1137, in __call__
return self.main(*args, **kwargs)
File "/home/user3/minkyu/anaconda3/lib/python3.8/site-packages/click/core.py", line 1062, in main
rv = self.invoke(ctx)
File "/home/user3/minkyu/anaconda3/lib/python3.8/site-packages/click/core.py", line 1668, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File "/home/user3/minkyu/anaconda3/lib/python3.8/site-packages/click/core.py", line 1404, in invoke
return ctx.invoke(self.callback, **ctx.params)
File "/home/user3/minkyu/anaconda3/lib/python3.8/site-packages/click/core.py", line 763, in invoke
return __callback(*args, **kwargs)
File "/home/user3/minkyu/.local/lib/python3.8/site-packages/tbmodels/_cli.py", line 161, in symmetrize
sym = sr.io.load(symmetries)
File "/home/user3/minkyu/.local/lib/python3.8/site-packages/symmetry_representation/io.py", line 30, in load
return fsc.hdf5_io.load(hdf5_file)
File "/home/user3/minkyu/.local/lib/python3.8/site-packages/fsc/hdf5_io/_save_load.py", line 157, in from_hdf5_file
return from_hdf5(f)
File "/home/user3/minkyu/.local/lib/python3.8/site-packages/fsc/hdf5_io/_save_load.py", line 63, in from_hdf5
type_tag = hdf5_handle[TYPE_TAG_KEY][()].decode('utf-8')
AttributeError: 'str' object has no attribute 'decode'
*** 1 LOG MESSAGES:
+-> WARNING at 2021-10-01 01:24:55.697880+00:00
| output parser returned exit code<300>: The output model HDF5 file was not found.
Can anyone give some hints to solve this problem?
Best regards,
Minkyu
Does this support DFT+U+SOC?
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