Skip to content

A library for parsing quantum chemistry program output files into structured qcio data objects.

Notifications You must be signed in to change notification settings

coltonbh/qcparse

Repository files navigation

qcparse

A library for parsing Quantum Chemistry output files into structured data objects and converting structured input objects into program-native input files. Uses data structures from qcio.

image image image Actions status Actions status Ruff

qcparse works in harmony with a suite of other quantum chemistry tools for fast, structured, and interoperable quantum chemistry.

The QC Suite of Programs

  • qcio - Beautiful and user friendly data structures for quantum chemistry.
  • qcparse - A library for efficient parsing of quantum chemistry data into structured qcio objects and conversion of qcio input objects to program-native input files.
  • qcop - A package for operating quantum chemistry programs using qcio standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.
  • BigChem - A distributed application for running quantum chemistry calculations at scale across clusters of computers or the cloud. Bring multi-node scaling to your favorite quantum chemistry program.
  • ChemCloud - A web application and associated Python client for exposing a BigChem cluster securely over the internet.

✨ Basic Usage

  • Installation:

    python -m pip install qcparse
  • Parse a file into a SinglePointResults object with a single line of code.

    from qcparse import parse
    # May pass a path or the contents of a file as string/bytes
    results = parse("terachem", "/path/to/stdout.log")
  • The results object will be a qcio.SinglePointResults object. Run dir(results) inside a Python interpreter to see the various values you can access. A few prominent values are shown here as an example:

    from qcparse import parse
    
    results = parse("/path/to/tc.out", "terachem")
    
    results.energy
    results.gradient # If a gradient calc
    results.hessian # If a hessian calc
    
    results.calcinfo_nmo # Number of molecular orbitals
  • Parsed values can be written to disk like this:

    with open("results.json", "w") as f:
        f.write(result.model_dumps_json())
  • And read from disk like this:

    from qcio import SinglePointResults
    
    results = SinglePointResults.open("results.json")
  • You can also run qcparse from the command line like this:

    qcparse -h # Get help message for cli
    
    qcparse terachem ./path/to/tc.out > results.json # Parse TeraChem stdout to json

💻 Contributing

Please see the contributing guide for details on how to contribute new parsers to this project :)

If there's data you'd like parsed from output files or want to support input files for a new program, please open an issue in this repo explaining the data items you'd like parsed and include an example output file containing the data, like this.

About

A library for parsing quantum chemistry program output files into structured qcio data objects.

Resources

Stars

Watchers

Forks

Packages

No packages published