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aiida-crystal-dft

Yet another AiiDA plugin for CRYSTAL code, mainly intended for use with the MPDS online ecosystem

status beta AiiDA <2.9.0

General information

Install pip install git+https://github.com/tilde-lab/aiida-crystal-dft
Source code https://github.com/tilde-lab/aiida-crystal-dft
Documentation https://github.com/tilde-lab/aiida-crystal-dft
Author(s) Andrey Sobolev
Python import import aiida_crystal_dft

Registry checks

W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.
E001: Failed to install plugin aiida-crystal-dft<pre>Collecting git+https://github.com/tilde-lab/aiida-crystal-dft Cloning https://github.com/tilde-lab/aiida-crystal-dft to /tmp/pip-req-build-tt9alc12 Running command git clone --filter=blob:none --quiet https://github.com/tilde-lab/aiida-crystal-dft /tmp/pip-req-build-tt9alc12 Resolved https://github.com/tilde-lab/aiida-crystal-dft to commit 693eecbe18aa8a0cb8c5b98b46d384775f5b9834 Installing build dependencies: started Installing build dependencies: finished with status 'done' Getting requirements to build wheel: started Getting requirements to build wheel: finished with status 'done' Preparing metadata (pyproject.toml): started Preparing metadata (pyproject.toml): finished with status 'done' Requirement already satisfied: numpy>=1.17.5 in ./.local/lib/python3.10/site-packages (from aiida-crystal-dft==0.9.8) (2.2.6) Collecting scipy>=1.2.1 (from aiida-crystal-dft==0.9.8) Downloading scipy-1.15.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (61 kB) INFO: pip is looking at multiple versions of aiida-crystal-dft to determine which version is compatible with other requirements. This could take a while. ERROR: Cannot install aiida-crystal-dft==0.9.8 because these package versions have conflicting dependencies. The conflict is caused by: aiida-crystal-dft 0.9.8 depends on aiida-core<2.9.0 The user requested (constraint) aiida-core==2.9.2 Additionally, some packages in these conflicts have no matching distributions available for your environment: aiida-core To fix this you could try to: 1. loosen the range of package versions you've specified 2. remove package versions to allow pip to attempt to solve the dependency conflict ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts </pre>
Click any code (W001, E001…) to jump to troubleshooting instructions .

Plugins provided

Calculations 3 Parsers 2 Data 2 Workflows 1 Other 1

Entry points

Data node types aiida.data

  • crystal_dft.basis

    aiida_crystal_dft.data.basis:CrystalBasisData

  • crystal_dft.basis_family

    aiida_crystal_dft.data.basis_family:CrystalBasisFamilyData
CalcJobs and calculation functions aiida.calculations

  • crystal_dft.serial

    aiida_crystal_dft.calculations.serial:CrystalSerialCalculation

  • crystal_dft.parallel

    aiida_crystal_dft.calculations.parallel:CrystalParallelCalculation

  • crystal_dft.properties

    aiida_crystal_dft.calculations.properties:PropertiesCalculation
CalcJob parsers aiida.parsers

  • crystal_dft

    aiida_crystal_dft.parsers.crystal:CrystalParser

  • crystal_dft.properties

    aiida_crystal_dft.parsers.properties:PropertiesParser
WorkChains and work functions aiida.workflows

  • crystal_dft.base

    aiida_crystal_dft.workflows.base:BaseCrystalWorkChain
verdi data commands aiida.cmdline.data

  • crystal_dft

    aiida_crystal_dft.cli.basis:basis_set