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aiida-psi4

AiiDA plugin for the Psi4 Quantum Chemistry package.

status beta AiiDA >=1.6.4,<2.0.0

General information

Install pip install git+https://github.com/ltalirz/aiida-psi4
Source code https://github.com/ltalirz/aiida-psi4/tree/master
Documentation No documentation provided by the package author.
Author(s) Leopold Talirz
Contact leopold.talirz@gmail.com
Python import import aiida_psi4
Latest version 0.1.0a0

Registry checks

W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.
E001: Failed to install plugin aiida-psi4<pre>Collecting git+https://github.com/ltalirz/aiida-psi4 Cloning https://github.com/ltalirz/aiida-psi4 to /tmp/pip-req-build-_x50s__v Running command git clone --filter=blob:none --quiet https://github.com/ltalirz/aiida-psi4 /tmp/pip-req-build-_x50s__v Resolved https://github.com/ltalirz/aiida-psi4 to commit 637e6b0b29e724a158014269d55d9091c6af48c7 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' Installing backend dependencies: started Installing backend dependencies: finished with status 'done' Preparing metadata (pyproject.toml): started Preparing metadata (pyproject.toml): finished with status 'done' INFO: pip is looking at multiple versions of aiida-psi4 to determine which version is compatible with other requirements. This could take a while. ERROR: Cannot install aiida-psi4==0.1.0a0 because these package versions have conflicting dependencies. The conflict is caused by: aiida-psi4 0.1.0a0 depends on aiida-core<2.0.0 and >=1.6.4 The user requested (constraint) aiida-core==2.5.2 To fix this you could try to: 1. loosen the range of package versions you've specified 2. remove package versions to allow pip 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 1 Parsers 1 Data 1

Entry points

Data node types aiida.data

  • psi4.atomic_input

    aiida_psi4.data:AtomicInput
CalcJobs and calculation functions aiida.calculations

  • psi4

    aiida_psi4.calculations:Psi4Calculation
CalcJob parsers aiida.parsers

  • psi4

    aiida_psi4.parsers:QCSchemaParser