aiida-vasp

AiiDA plugin for running VASP calculations and workflows.

status stable

AiiDA >=2.6

General information

Install pip install aiida-vasp

Source code https://github.com/aiida-vasp/aiida-vasp

Documentation https://aiida-vasp.readthedocs.io/

Contact Espen Flage-Larsen <espen.flage-larsen@sigma2.no>

Python import import aiida_vasp

Latest version 5.0.0

Released 2025-11-18

Registry checks

W008: Unable to reach documentation URL: https://aiida-vasp.readthedocs.io/

E003: Failed to fetch entry point metadata for package aiida_vasp<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 "/opt/conda/lib/python3.10/site-packages/click/core.py", line 1157, in __call__ return self.main(*args, **kwargs) File "/opt/conda/lib/python3.10/site-packages/click/core.py", line 1078, in main rv = self.invoke(ctx) File "/opt/conda/lib/python3.10/site-packages/click/core.py", line 1434, in invoke return ctx.invoke(self.callback, **ctx.params) File "/opt/conda/lib/python3.10/site-packages/click/core.py", line 783, 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 "/opt/conda/lib/python3.10/site-packages/aiida/plugins/entry_point.py", line 278, in load_entry_point loaded_entry_point = entry_point.load() File "/opt/conda/lib/python3.10/site-packages/importlib_metadata/__init__.py", line 213, in load return functools.reduce(getattr, attrs, module) AttributeError: module 'aiida_vasp.calcs.immigrant' has no attribute 'VaspImmigrant' </pre>

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

Plugins provided

Calculations 4 Parsers 2 Data 5 Workflows 11 Console scripts 4 Other 3

Entry points

CalcJobs and calculation functions aiida.calculations

vasp.immigrant
aiida_vasp.calcs.immigrant:VaspImmigrant
vasp.neb
aiida_vasp.calcs.neb:VaspNEBCalculation
vasp.vasp
aiida_vasp.calcs.vasp:VaspCalculation
vasp.vasp2w90
aiida_vasp.calcs.vasp2w90:Vasp2w90Calculation

aiida.calculations.monitors aiida.calculations.monitors

vasp.loop_time
aiida_vasp.calcs.monitors:monitor_loop_time
vasp.stdout
aiida_vasp.calcs.monitors:monitor_stdout

Data node types aiida.data

vasp.archive
aiida_vasp.data.archive:ArchiveData
vasp.chargedensity
aiida_vasp.data.chargedensity:ChargedensityData
vasp.potcar
aiida_vasp.data.potcar:PotcarData
vasp.potcar_file
aiida_vasp.data.potcar:PotcarFileData
vasp.wavefun
aiida_vasp.data.wavefun:WavefunData

Group types aiida.groups

vasp.potcar
aiida_vasp.data.potcar:PotcarGroup

CalcJob parsers aiida.parsers

vasp.neb
aiida_vasp.parsers.neb:NebParser
vasp.vasp
aiida_vasp.parsers.vasp:VaspParser

WorkChains and work functions aiida.workflows

vasp.bands
aiida_vasp.workchains.v2.bands:VaspBandsWorkChain
vasp.converge
aiida_vasp.workchains.v2.converge:VaspConvergenceWorkChain
vasp.hybrid_bands
aiida_vasp.workchains.v2.bands:VaspHybridBandsWorkChain
vasp.neb
aiida_vasp.workchains.v2.neb:VaspNEBWorkChain
vasp.relax
aiida_vasp.workchains.v2.relax:VaspRelaxWorkChain
vasp.v2.bands
aiida_vasp.workchains.v2.bands:VaspBandsWorkChain
vasp.v2.converge
aiida_vasp.workchains.v2.converge:VaspConvergenceWorkChain
vasp.v2.hybrid_bands
aiida_vasp.workchains.v2.bands:VaspHybridBandsWorkChain
vasp.v2.relax
aiida_vasp.workchains.v2.relax:VaspRelaxWorkChain
vasp.v2.vasp
aiida_vasp.workchains.v2.vasp:VaspWorkChain
vasp.vasp
aiida_vasp.workchains.v2.vasp:VaspWorkChain

Console scripts console_scripts

aiida-vasp
aiida_vasp.commands:cmd_aiida_vasp
dryrun-vasp
aiida_vasp.commands.dryrun_vasp:cmd_dryrun_vasp
mock-vasp
aiida_vasp.commands.mock_vasp:mock_vasp
mock-vasp-loose
aiida_vasp.commands.mock_vasp:mock_vasp_loose