pychum pychum pychum
    • rgpycrumbs Core types, surfaces, and CLI dispatcher
    • chemparseplot Parsers and publication plots
    • eOn Long-timescale MD / NEB engine
    • readcon-core CON/convel I/O (Rust core; PyPI: readcon)
  • PyPI
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Tutorials

  • Tutorial

How-to

  • Installation Guide
  • Frequently Asked Questions
  • Troubleshooting Guide

Reference

  • API Reference
    • pychum
      • pychum._base
      • pychum.engine
      • pychum.main
      • pychum.units
  • Glossary
  • Used By

Explanation

  • How to Cite pychum
  • Testing
  • Release Process

Development

  • Developer Documentation
  • Contributing Guidelines
  • Input Generation Pipeline
  • Template System
  • Input Validation
  • Dataclass Hierarchy
  • ORCA Input Block System
  • Lazy Imports
  • Best Practices

On this page

  • Classes
  • Module Contents
    • NWChemAtom
      • NWChemAtom.symbol
      • NWChemAtom.x
      • NWChemAtom.y
      • NWChemAtom.z
    • NWChemSocketConfig
      • NWChemSocketConfig.atoms
      • NWChemSocketConfig.settings_path
      • NWChemSocketConfig.socket_address
      • NWChemSocketConfig.unix_mode
      • NWChemSocketConfig.mem_in_gb
      • NWChemSocketConfig.output_path
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  5. pychum.engine.eon /
  6. pychum.engine.eon._dataclasses
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pychum.engine.eon._dataclasses#

Classes#

NWChemAtom

NWChemSocketConfig

Module Contents#

class pychum.engine.eon._dataclasses.NWChemAtom[source]#
symbol: str[source]#
x: float[source]#
y: float[source]#
z: float[source]#
class pychum.engine.eon._dataclasses.NWChemSocketConfig[source]#
atoms: list[NWChemAtom][source]#
settings_path: pathlib.Path[source]#
socket_address: str[source]#
unix_mode: bool = False[source]#
mem_in_gb: int = 2[source]#
output_path: pathlib.Path[source]#
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