AiiDA plugin package "aiida-orca"
General information
Current state:
Short description: AiiDA plugin for ORCA code
How to install: pip install git+https://github.com/pzarabadip/aiida-orca
Source code: Go to the source code repository
Documentation: Go to plugin documentation
Detailed information
Author(s): Pezhman Zarabadi-Poor
Contact: pzarabadip@gmail.com
How to use from python: import aiida_orca
Most recent version: 0.5.1
Compatibility:
Plugins provided by the package
Calculations 2 Parsers 1 Workflows 1CalcJobs and calculation functions (aiida.calculations)
orca_asa
class aiida_orca.calculations:OrcaAsaCalculationorca_main
class aiida_orca.calculations:OrcaCalculation
CalcJob parsers (aiida.parsers)
orca_base_parser
class aiida_orca.parsers:OrcaBaseParser
WorkChains and work functions (aiida.workflows)
orca.base
class aiida_orca.workchains:OrcaBaseWorkChain