Add unit tests for defect workflows

[Andrew-S-Rosen]

I merged in @rwexler's WIP PR #586 to help ensure that it continues to be kept up-to-date with the main branch of quacc. However, there is only one very simple functional test for the added recipes and more thorough unit tests are needed for the following functions:

• quacc.recipes.emt.defects
• quacc.atoms.defects

For the former, here is the pre-existing minimal test suite:

• https://github.com/Quantum-Accelerators/quacc/blob/main/tests/core/recipes/emt_recipes/test_emt_defect_recipes.py

For the latter, there are no specific unit tests at the moment.

[mohamed-ali-halloul]

Hello i want to participate at your project. Can you attribute to me the issue please ? Thank you.

[Andrew-S-Rosen]

Feel free to give it a go! PRs are always welcome.

[mohamed-ali-halloul]

hello for the quacc.utils.defects i couldnt't find the defects file

[rwexler]

It looks like it has been moved here: https://github.com/Quantum-Accelerators/quacc/blob/main/src/quacc/atoms/defects.py

[Andrew-S-Rosen]

Thanks, @rwexler! That's correct.

[jguirimm]

Bonjour, j'ai utilisé les bibliothéques : Import pytest From ase import Atoms Numpy  et  array , mais le résultat s'affiche pas , est-ce que vous proposez une autre bibliothéque ?

[mohamed-ali-halloul]

Hello we use the library : Import pytest From ase import Atoms Numpy et array ,but we can't show the result do you have any recommandation ? thank you

[Andrew-S-Rosen]

Thank you for the translation. However, I do not understand your question.

[JoelleNdiriraMusangie]

Hello, I would like to participate in your project, however, to run the entire project after installing dependencies, I still get errors. Can you run it with an exit code 0?

The Error message is :

File "c:\Users\Joell\Downloads\Bureau\DLL-PROJET-3\quacc\src\quacc\recipes\emt\defects.py", line 8, in from quacc import fetch_atoms, flow, job, subflow File "C:\Users\Joell\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.10_qbz5n2kfra8p0\LocalCache\local-packages\Python310\site-packages\quacc_init_.py", line 11, in from quacc.settings import QuaccSettings File "C:\Users\Joell\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.10_qbz5n2kfra8p0\LocalCache\local-packages\Python310\site-packages\quacc\settings.py", line 26, in import_module(wflow_engine) File "C:\Program Files\WindowsApps\PythonSoftwareFoundation.Python.3.10_3.10.3056.0_x64__qbz5n2kfra8p0\lib\importlib_init_.py", line 126, in import_module return bootstrap.gcd_import(name[level:], package, level) File "C:\Users\Joell\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.10_qbz5n2kfra8p0\LocalCache\local-packages\Python310\site-packages\parsl_init.py", line 22, in from parsl.app.app import bash_app, join_app, python_app File "C:\Users\Joell\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.10_qbz5n2kfra8p0\LocalCache\local-packages\Python310\site-packages\parsl\app\app.py", line 12, in from parsl.dataflow.dflow import DataFlowKernel File "C:\Users\Joell\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.10_qbz5n2kfra8p0\LocalCache\local-packages\Python310\site-packages\parsl\dataflow\dflow.py", line 26, in from parsl.config import Config File "C:\Users\Joell\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.10_qbz5n2kfra8p0\LocalCache\local-packages\Python310\site-packages\parsl\config.py", line 8, in from parsl.executors.base import ParslExecutor File "C:\Users\Joell\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.10_qbz5n2kfra8p0\LocalCache\local-packages\Python310\site-packages\parsl\executors_init.py", line 3, in from parsl.executors.high_throughput.executor import HighThroughputExecutor File "C:\Users\Joell\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.10_qbz5n2kfra8p0\LocalCache\local-packages\Python310\site-packages\parsl\executors\high_throughput\executor.py", line 20, in from parsl.executors.high_throughput import interchange File "C:\Users\Joell\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.10_qbz5n2kfra8p0\LocalCache\local-packages\Python310\site-packages\parsl\executors\high_throughput\interchange.py", line 24, in from parsl.monitoring.message_type import MessageType File "C:\Users\Joell\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.10_qbz5n2kfra8p0\LocalCache\local-packages\Python310\site-packages\parsl\monitoring_init_.py", line 1, in from parsl.monitoring.monitoring import MonitoringHub File "C:\Users\Joell\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.10_qbz5n2kfra8p0\LocalCache\local-packages\Python310\site-packages\parsl\monitoring\monitoring.py", line 11, in import parsl.monitoring.remote File "C:\Users\Joell\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.10_qbz5n2kfra8p0\LocalCache\local-packages\Python310\site-packages\parsl\monitoring\remote.py", line 7, in from parsl.multiprocessing import ForkProcess File "C:\Users\Joell\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.10_qbz5n2kfra8p0\LocalCache\local-packages\Python310\site-packages\parsl\multiprocessing.py", line 15, in ForkProcess: Type = multiprocessing.get_context('fork').Process File "C:\Program Files\WindowsApps\PythonSoftwareFoundation.Python.3.10_3.10.3056.0_x64__qbz5n2kfra8p0\lib\multiprocessing\context.py", line 243, in get_context return super().get_context(method) File "C:\Program Files\WindowsApps\PythonSoftwareFoundation.Python.3.10_3.10.3056.0_x64__qbz5n2kfra8p0\lib\multiprocessing\context.py", line 193, in get_context raise ValueError('cannot find context for %r' % method) from None ValueError: cannot find context for 'fork'

Thank you for your reply

[Andrew-S-Rosen]

@JoelleNdiriraMusangie: Parsl, which you have chosen as your workflow engine, is not compatible with Windows. You have to use WSL (Ubuntu) instead.

[mohamed-ali-halloul]

good morning , i wanna ask you about the result ! what'll be in the end i was trying but just i wanna know the result like label or what !