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.

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.

coltonbh/qcparse

qcparse

The QC Suite of Programs

✨ Basic Usage

💻 Contributing