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aiida-bigdft

Translation layer for AiiDA-PyBigDFT

status beta AiiDA >=1.6.3,<3

General information

Install pip install aiida-bigdft
Source code https://github.com/BigDFT-group/aiida-bigdft-plugin
Documentation No documentation provided by the package author.
Contact Louis Beal <[email protected]>
Python import import aiida_bigdft
Latest version 0.3.0
Released 2024-01-10

Registry checks

W005: Development status in classifiers (alpha) does not match development_status in metadata (beta)
W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.
E003: Failed to fetch entry point metadata for package aiida_bigdft<pre>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 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_bigdft/calculations.py", line 15, in <module> from aiida_bigdft.data.BigDFTFile import BigDFTFile, BigDFTLogfile File "/home/aiida/.local/lib/python3.10/site-packages/aiida_bigdft/data/__init__.py", line 5, in <module> from .BigDFTFile import BigDFTFile, BigDFTLogfile File "/home/aiida/.local/lib/python3.10/site-packages/aiida_bigdft/data/BigDFTFile.py", line 8, in <module> from BigDFT.Logfiles import Logfile File "/home/aiida/.local/lib/python3.10/site-packages/BigDFT/__init__.py", line 14, in <module> Logger = LogUtils.LogHandler() File "/home/aiida/.local/lib/python3.10/site-packages/BigDFT/LogUtils.py", line 58, in __init__ self.path = self._setval(file, 'file path', File "/home/aiida/.local/lib/python3.10/site-packages/BigDFT/LogUtils.py", line 123, in path self._update_handlers() File "/home/aiida/.local/lib/python3.10/site-packages/BigDFT/LogUtils.py", line 152, in _update_handlers file_handler = logging.FileHandler(self._path, mode=self._mode) File "/opt/conda/lib/python3.10/logging/__init__.py", line 1169, in __init__ StreamHandler.__init__(self, self._open()) File "/opt/conda/lib/python3.10/logging/__init__.py", line 1201, in _open return open_func(self.baseFilename, self.mode, OSError: [Errno 30] Read-only file system: '/tmp/scripts/BigDFT_log.yaml' </pre>
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Plugins provided

Calculations 1 Parsers 1 Data 3 Workflows 2 Other 1

Entry points

CalcJobs and calculation functions aiida.calculations

  • bigdft

    aiida_bigdft.calculations:BigDFTCalculation
verdi data commands aiida.cmdline.data

  • bigdft

    aiida_bigdft.cli:data_cli
Data node types aiida.data

  • bigdft

    aiida_bigdft.data.BigDFTParameters:BigDFTParameters

  • bigdftfile

    aiida_bigdft.data.BigDFTFile:BigDFTFile

  • bigdftlogfile

    aiida_bigdft.data.BigDFTFile:BigDFTLogfile
CalcJob parsers aiida.parsers

  • bigdft

    aiida_bigdft.parsers:BigDFTParser
WorkChains and work functions aiida.workflows

  • bigdft

    aiida_bigdft.workflows.base:BigDFTBaseWorkChain

  • bigdft.relax

    aiida_bigdft.workflows.relax:BigDFTRelaxWorkChain