AiiDA plugin package "aiida-pyscf"
General information
Current state:
Short description: AiiDA plugin for the Python-based Simulations of Chemistry Framework (PySCF).
How to install: pip install aiida-pyscf
Source code: Go to the source code repository
Documentation: No documentation provided by the package author
Detailed information
Author(s):
Contact: "Sebastiaan P. Huber" <mail@sphuber.net>, Adam Grofe <v-adamgrofe@microsoft.com>
How to use from python: import aiida_pyscf
Most recent version: 0.4.1
Compatibility:
Plugins provided by the package
Calculations 1 Parsers 1 Workflows 1CalcJobs and calculation functions (aiida.calculations)
pyscf.baseclass aiida_pyscf.calculations.base:PyscfCalculation
CalcJob parsers (aiida.parsers)
pyscf.baseclass aiida_pyscf.parsers.base:PyscfParser
WorkChains and work functions (aiida.workflows)
pyscf.baseclass aiida_pyscf.workflows.base:PyscfBaseWorkChain