aiida-defects

AiiDA-Defects is a plugin for the AiiDA computational materials science framework, and provides tools and automated workflows for the study of defects in materials.

status beta

AiiDA >=2.0,<3

General information

Install pip install aiida-defects

Source code https://github.com/epfl-theos/aiida-defects

Documentation No documentation provided by the package author.

Author(s) The AiiDA-Defects developers

Python import import aiida_defects

Latest version 1.0.1

Released 2023-03-29

Registry checks

E003: Failed to fetch entry point metadata for package aiida_defects<pre>Failed to load entry point 'defects.formation_energy.corrections.point_countercharge': Traceback (most recent call last): File "/home/aiida/.local/lib/python3.10/site-packages/aiida/plugins/entry_point.py", line 279, in load_entry_point loaded_entry_point = entry_point.load() File "/home/aiida/.local/lib/python3.10/site-packages/importlib_metadata/__init__.py", line 211, in load module = import_module(match.group('module')) File "/opt/conda/lib/python3.10/importlib/__init__.py", line 126, in import_module return _bootstrap._gcd_import(name[level:], package, level) File "<frozen importlib._bootstrap>", line 1050, in _gcd_import File "<frozen importlib._bootstrap>", line 1027, in _find_and_load File "<frozen importlib._bootstrap>", line 1006, in _find_and_load_unlocked File "<frozen importlib._bootstrap>", line 688, in _load_unlocked File "<frozen importlib._bootstrap_external>", line 883, in exec_module File "<frozen importlib._bootstrap>", line 241, in _call_with_frames_removed File "/home/aiida/.local/lib/python3.10/site-packages/aiida_defects/formation_energy/corrections/point_countercharge/point_countercharge.py", line 19, in <module> from aiida_defects.tools.structure_manipulation import get_spacegroup ModuleNotFoundError: No module named 'aiida_defects.tools' Traceback (most recent call last): File "/tmp/scripts/./bin/analyze_entrypoints.py", line 196, in <module> cli() # pylint: disable=no-value-for-parameter File "/home/aiida/.local/lib/python3.10/site-packages/click/core.py", line 1442, in __call__ return self.main(*args, **kwargs) File "/home/aiida/.local/lib/python3.10/site-packages/click/core.py", line 1363, in main rv = self.invoke(ctx) File "/home/aiida/.local/lib/python3.10/site-packages/click/core.py", line 1226, in invoke return ctx.invoke(self.callback, **ctx.params) File "/home/aiida/.local/lib/python3.10/site-packages/click/core.py", line 794, in invoke return callback(*args, **kwargs) File "/tmp/scripts/./bin/analyze_entrypoints.py", line 186, in cli result[ep_group] = document_entry_point_group(ep_group) File "/tmp/scripts/./bin/analyze_entrypoints.py", line 75, in document_entry_point_group process_info = document_entry_point(entry_point_group, entry_point) File "/tmp/scripts/./bin/analyze_entrypoints.py", line 94, in document_entry_point plugin = load_entry_point(entry_point_group, entry_point) File "/home/aiida/.local/lib/python3.10/site-packages/aiida/plugins/entry_point.py", line 279, in load_entry_point loaded_entry_point = entry_point.load() File "/home/aiida/.local/lib/python3.10/site-packages/importlib_metadata/__init__.py", line 213, in load return functools.reduce(getattr, attrs, module) AttributeError: module 'aiida_defects.formation_energy.formation_energy_siesta' has no attribute 'FormatonEnergyWorkchainSiesta'. Did you mean: 'FormationEnergyWorkchainSiesta'? </pre>

Click any code (W001, E001…) to jump to troubleshooting instructions .

Plugins provided

Data 1 Workflows 7

Entry points

Data node types aiida.data

defects.array.stability
aiida_defects.data.data:StabilityData

WorkChains and work functions aiida.workflows

defects.formation_energy.chemical_potential
aiida_defects.formation_energy.chemical_potential.chemical_potential:ChemicalPotentialWorkchain
defects.formation_energy.corrections.gaussian_countercharge
aiida_defects.formation_energy.corrections.gaussian_countercharge.gaussian_countercharge:GaussianCounterChargeWorkchain
defects.formation_energy.corrections.gaussian_countercharge.model_potential
aiida_defects.formation_energy.corrections.gaussian_countercharge.model_potential.model_potential:ModelPotentialWorkchain
defects.formation_energy.corrections.point_countercharge
aiida_defects.formation_energy.corrections.point_countercharge.point_countercharge:PointCounterChargeWorkchain
defects.formation_energy.potential_alignment
aiida_defects.formation_energy.potential_alignment.potential_alignment:PotentialAlignmentWorkchain
defects.formation_energy.qe
aiida_defects.formation_energy.formation_energy_qe:FormationEnergyWorkchainQE
defects.formation_energy.siesta
aiida_defects.formation_energy.formation_energy_siesta:FormatonEnergyWorkchainSiesta