TurboParse

This is a parser designed for TURBOMOLE™ outputs to extract essential information, and output a CSV file.

Information Extracted

• Ground energy
• Excited energy (nm)
• Excited energy (eV)
• Molecular orbitals ≥10% contribution
  • Orbital numbers
  • Contribution coefficient
• Oscillator strength (length)

Supported Functions

• escf
• ricc2

Requirements

• Python 3.5+
• Windows, macOS, or Linux

Usage

For Windows users:

turboparse [-h] [-m] [-v] METHOD PATH NUM

• It is not recommended to use turboparse on WSL (see #1).

For Linux/macOS users:

chmod +x ./turboparse
./turboparse [-h] [-m] [-v] METHOD PATH NUM

The script can be added to $PATH, although the location of the list file must be absolute or relative to the current working folder.

Arguments

Required

  METHOD      Method to parse
  PATH        Path of list file
  NUM         Number of excited states to parse

Optional

  -h, --help  Show this help message and exit
  -m          Parse HOMO-LUMO orbitals
  -v          Verbose

List File Format

The list file is essentially a CSV file in PATH,NAME format. The paths can be absolute or relative to the location of the list file.

E.g.,

/home/mushinako/proj/molecule1,aldosterone
/home/mushinako/proj/molecule2,corticosterone

Contribution

All contributions are greatly appreciated. Due to the specialty and the nature of this project, I honestly do not expect any contribution.

License

This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License .

TURBOMOLE™ is the trademark of Turbomole GmbH.